1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone

C22H22F4N8O2 — CID 170642187

IUPAC1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCOc1nc(N[C@@H]2CCN(C(C)=O)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C22H22F4N8O2/c1-12(35)32-7-6-17(22(25,26)11-32)27-21-28-20(36-2)19-14(5-8-33(19)30-21)13-3-4-15-16(9-13)34(31-29-15)10-18(23)24/h3-5,8-9,17-18H,6-7,10-11H2,1-2H3,(H,27,30)/t17-/m1/s1
InChIKeyCECCPONDASSTQC-QGZVFWFLSA-N
MW506.46 g/mol
LogP3.08
Rot. Bonds6

About 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone

1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone (PubChem CID 170642187) has the molecular formula C22H22F4N8O2 and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
PubChem CID170642187
Molecular FormulaC22H22F4N8O2
Molecular Weight506.46 g/mol
Exact Mass506.18
IUPAC Name1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCOc1nc(N[C@@H]2CCN(C(C)=O)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C22H22F4N8O2/c1-12(35)32-7-6-17(22(25,26)11-32)27-21-28-20(36-2)19-14(5-8-33(19)30-21)13-3-4-15-16(9-13)34(31-29-15)10-18(23)24/h3-5,8-9,17-18H,6-7,10-11H2,1-2H3,(H,27,30)/t17-/m1/s1
InChIKeyCECCPONDASSTQC-QGZVFWFLSA-N
XLogP3.08
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[4-[[7-(6-Methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57397964
2-[4-[4-[[7-(3-Methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394384
(S)-N-(1-(3,5-difluorophenyl)ethyl)-6-(6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-4-methylpyridazin-3-amine
CID 134391603
6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-amine
CID 134391618
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638
US10214537, Example 596
CID 130363664
US10071079, Example 330
CID 132272191
US10071079, Example 865
CID 132272698
US10071079, Example 872
CID 132272706
2-(difluoromethyl)-7-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-5-N-(6-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134456476
US10544143, Example 577
CID 138686612
US10544143, Example 347
CID 138686642

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone (CID 170642187) is 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone is COc1nc(N[C@@H]2CCN(C(C)=O)CC2(F)F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The InChIKey is CECCPONDASSTQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F4N8O2/c1-12(35)32-7-6-17(22(25,26)11-32)27-21-28-20(36-2)19-14(5-8-33(19)30-21)13-3-4-15-16(9-13)34(31-29-15)10-18(23)24/h3-5,8-9,17-18H,6-7,10-11H2,1-2H3,(H,27,30)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone has a molecular weight of 506.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 170642187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).