VCTITDBFWNEBQE-XERFRFFQSA-N

C₄₁H₄₆F₃N₇O₂ — CID 153025424

About VCTITDBFWNEBQE-XERFRFFQSA-N

VCTITDBFWNEBQE-XERFRFFQSA-N (PubChem CID 153025424) has the molecular formula C₄₁H₄₆F₃N₇O₂ and a molecular weight of 725.86 g/mol. Its IUPAC name is 5-[[6-[1-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]cyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-[1-(difluoromethyl)cyclopropyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: VCTITDBFWNEBQE-XERFRFFQSA-N
• PubChem CID: 153025424
• Molecular Formula: C₄₁H₄₆F₃N₇O₂
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.37
• IUPAC Name: 5-[[6-[1-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]cyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-[1-(difluoromethyl)cyclopropyl]-4-fluoro-2-methylbenzamide
• SMILES: Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5C[C@H]6CC[C@@H]5C6)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)cc1C(=O)NC1(C(F)F)CC1
• InChI: InChI=1S/C41H46F3N7O2/c1-21(2)50-20-45-33-18-31(46-36(35(33)50)47-32-17-28(22(3)12-30(32)42)37(52)48-41(10-11-41)38(43)44)24-7-9-29-34(14-24)51(39(53)40(29,4)5)27-15-26(16-27)49-19-23-6-8-25(49)13-23/h7,9,12,14,17-18,20-21,23,25-27,38H,6,8,10-11,13,15-16,19H2,1-5H3,(H,46,47)(H,48,52)/t23-,25+,26?,27?/m0/s1
• InChIKey: VCTITDBFWNEBQE-MPSSWNFDSA-N
• XLogP: 8.04
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of VCTITDBFWNEBQE-XERFRFFQSA-N?

The IUPAC name of VCTITDBFWNEBQE-XERFRFFQSA-N (CID 153025424) is 5-[[6-[1-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]cyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-[1-(difluoromethyl)cyclopropyl]-4-fluoro-2-methylbenzamide.

What is the SMILES notation for VCTITDBFWNEBQE-XERFRFFQSA-N?

The canonical SMILES for VCTITDBFWNEBQE-XERFRFFQSA-N is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5C[C@H]6CC[C@@H]5C6)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)cc1C(=O)NC1(C(F)F)CC1.

What is the InChIKey of VCTITDBFWNEBQE-XERFRFFQSA-N?

The InChIKey is VCTITDBFWNEBQE-MPSSWNFDSA-N. The full InChI is InChI=1S/C41H46F3N7O2/c1-21(2)50-20-45-33-18-31(46-36(35(33)50)47-32-17-28(22(3)12-30(32)42)37(52)48-41(10-11-41)38(43)44)24-7-9-29-34(14-24)51(39(53)40(29,4)5)27-15-26(16-27)49-19-23-6-8-25(49)13-23/h7,9,12,14,17-18,20-21,23,25-27,38H,6,8,10-11,13,15-16,19H2,1-5H3,(H,46,47)(H,48,52)/t23-,25+,26?,27?/m0/s1.

What are the key properties of VCTITDBFWNEBQE-XERFRFFQSA-N?

VCTITDBFWNEBQE-XERFRFFQSA-N has a molecular weight of 725.86 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for VCTITDBFWNEBQE-XERFRFFQSA-N is sourced from PubChem (CID 153025424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153025424 — identifiers, structure, computed properties (public domain)

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