4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C79H98F3N19O5 — CID 157116905

IUPAC4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCC(COc1ccccc1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCc5ccn(C)c5C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C29H37N7O2.C28H34N6O2.C22H27F3N6O/c1-19(18-38-3)32-29-31-16-26-24(15-25(36(26)33-29)20-4-6-23(37)7-5-20)22-8-11-30-28(14-22)35-13-10-21-9-12-34(2)27(21)17-35;1-19(18-36-24-8-3-2-4-9-24)31-28-29-16-27-25(21-15-30-33(17-21)22-6-5-7-22)14-26(34(27)32-28)20-10-12-23(35)13-11-20;1-13(22(23,24)25)28-21-26-11-20-18(15-10-27-30(12-15)16-3-2-4-16)9-19(31(20)29-21)14-5-7-17(32)8-6-14/h8-9,11-12,14-16,19-20,23,37H,4-7,10,13,17-18H2,1-3H3,(H,32,33);2-4,8-9,14-17,19-20,22-23,35H,5-7,10-13,18H2,1H3,(H,31,32);9-14,16-17,32H,2-8H2,1H3,(H,28,29)/t19-,20?,23?;;13-,14?,17?/m0.1/s1
InChIKeyAHMZCLCOLQIFCU-YVSBNLHRSA-N
MW1450.77 g/mol
LogP14.07
Rot. Bonds20

About 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 157116905) has the molecular formula C79H98F3N19O5 and a molecular weight of 1450.77 g/mol. Its IUPAC name is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID157116905
Molecular FormulaC79H98F3N19O5
Molecular Weight1450.77 g/mol
Exact Mass1449.80
IUPAC Name4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCC(COc1ccccc1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCc5ccn(C)c5C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F
InChIInChI=1S/C29H37N7O2.C28H34N6O2.C22H27F3N6O/c1-19(18-38-3)32-29-31-16-26-24(15-25(36(26)33-29)20-4-6-23(37)7-5-20)22-8-11-30-28(14-22)35-13-10-21-9-12-34(2)27(21)17-35;1-19(18-36-24-8-3-2-4-9-24)31-28-29-16-27-25(21-15-30-33(17-21)22-6-5-7-22)14-26(34(27)32-28)20-10-12-23(35)13-11-20;1-13(22(23,24)25)28-21-26-11-20-18(15-10-27-30(12-15)16-3-2-4-16)9-19(31(20)29-21)14-5-7-17(32)8-6-14/h8-9,11-12,14-16,19-20,23,37H,4-7,10,13,17-18H2,1-3H3,(H,32,33);2-4,8-9,14-17,19-20,22-23,35H,5-7,10-13,18H2,1H3,(H,31,32);9-14,16-17,32H,2-8H2,1H3,(H,28,29)/t19-,20?,23?;;13-,14?,17?/m0.1/s1
InChIKeyAHMZCLCOLQIFCU-YVSBNLHRSA-N
XLogP14.07
TPSA262.51 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001450.77
LogP ≤ 514.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

(1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164514234
WO2022090481, Example I-173
CID 163273431
WO2022090481, Example I-180
CID 164514238
WO2022090481, Example I-221
CID 164514250
WO2022090481, Example I-029
CID 164514169
WO2022090481, Example I-025
CID 163273347
WO2022090481, Example I-172
CID 163273356
WO2022090481, Example I-207
CID 163273471
WO2022090481, Example I-224
CID 163273529
WO2022090481, Example I-167
CID 163273625
WO2022090481, Example I-185
CID 163273714
WO2022090481, Example I-196
CID 164514241

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 157116905) is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CC(COc1ccccc1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCc5ccn(C)c5C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.
What is the InChIKey of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is AHMZCLCOLQIFCU-YVSBNLHRSA-N. The full InChI is InChI=1S/C29H37N7O2.C28H34N6O2.C22H27F3N6O/c1-19(18-38-3)32-29-31-16-26-24(15-25(36(26)33-29)20-4-6-23(37)7-5-20)22-8-11-30-28(14-22)35-13-10-21-9-12-34(2)27(21)17-35;1-19(18-36-24-8-3-2-4-9-24)31-28-29-16-27-25(21-15-30-33(17-21)22-6-5-7-22)14-26(34(27)32-28)20-10-12-23(35)13-11-20;1-13(22(23,24)25)28-21-26-11-20-18(15-10-27-30(12-15)16-3-2-4-16)9-19(31(20)29-21)14-5-7-17(32)8-6-14/h8-9,11-12,14-16,19-20,23,37H,4-7,10,13,17-18H2,1-3H3,(H,32,33);2-4,8-9,14-17,19-20,22-23,35H,5-7,10-13,18H2,1H3,(H,31,32);9-14,16-17,32H,2-8H2,1H3,(H,28,29)/t19-,20?,23?;;13-,14?,17?/m0.1/s1.
What are the key properties of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1450.77 g/mol, XLogP of 14.07, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 157116905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).