(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C25H24ClFN6O4 — CID 171343657

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCn1cc(-c2cc(F)c3c(c2)CC[C@@H]3Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cn1
InChIInChI=1S/C25H24ClFN6O4/c1-33-8-13(7-28-33)12-4-11-2-3-16(20(11)15(27)5-12)29-23-14(26)6-17-24(31-23)32-25(30-17)37-19-10-36-21-18(34)9-35-22(19)21/h4-8,16,18-19,21-22,34H,2-3,9-10H2,1H3,(H2,29,30,31,32)/t16-,18+,19+,21+,22+/m0/s1
InChIKeyHTAHJDZTRZQPMU-JTYVBTRNSA-N
MW526.96 g/mol
LogP3.16
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 171343657) has the molecular formula C25H24ClFN6O4 and a molecular weight of 526.96 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID171343657
Molecular FormulaC25H24ClFN6O4
Molecular Weight526.96 g/mol
Exact Mass526.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCn1cc(-c2cc(F)c3c(c2)CC[C@@H]3Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cn1
InChIInChI=1S/C25H24ClFN6O4/c1-33-8-13(7-28-33)12-4-11-2-3-16(20(11)15(27)5-12)29-23-14(26)6-17-24(31-23)32-25(30-17)37-19-10-36-21-18(34)9-35-22(19)21/h4-8,16,18-19,21-22,34H,2-3,9-10H2,1H3,(H2,29,30,31,32)/t16-,18+,19+,21+,22+/m0/s1
InChIKeyHTAHJDZTRZQPMU-JTYVBTRNSA-N
XLogP3.16
TPSA119.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 171343657) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is Cn1cc(-c2cc(F)c3c(c2)CC[C@@H]3Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cn1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is HTAHJDZTRZQPMU-JTYVBTRNSA-N. The full InChI is InChI=1S/C25H24ClFN6O4/c1-33-8-13(7-28-33)12-4-11-2-3-16(20(11)15(27)5-12)29-23-14(26)6-17-24(31-23)32-25(30-17)37-19-10-36-21-18(34)9-35-22(19)21/h4-8,16,18-19,21-22,34H,2-3,9-10H2,1H3,(H2,29,30,31,32)/t16-,18+,19+,21+,22+/m0/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 526.96 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 171343657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).