N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide

C29H31F2N5O3S — CID 170031850

About N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide

N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide (PubChem CID 170031850) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 170031850
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
• SMILES: CC(F)(F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CCC(C(=O)N5CC(c6ncccn6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C29H31F2N5O3S/c1-29(30,31)20-6-9-23-18(12-20)13-24(40-23)26(37)34-14-17-4-2-5-21-7-8-22(36(21)27(17)38)28(39)35-15-19(16-35)25-32-10-3-11-33-25/h3,6,9-13,17,19,21-22H,2,4-5,7-8,14-16H2,1H3,(H,34,37)/t17?,21-,22?/m0/s1
• InChIKey: YMRTYYKCFOIJMT-LPBNZCGVSA-N
• XLogP: 4.32
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide (CID 170031850) is N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide is CC(F)(F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CCC(C(=O)N5CC(c6ncccn6)C5)N4C3=O)cc2c1.

What is the InChIKey of N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is YMRTYYKCFOIJMT-LPBNZCGVSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-29(30,31)20-6-9-23-18(12-20)13-24(40-23)26(37)34-14-17-4-2-5-21-7-8-22(36(21)27(17)38)28(39)35-15-19(16-35)25-32-10-3-11-33-25/h3,6,9-13,17,19,21-22H,2,4-5,7-8,14-16H2,1H3,(H,34,37)/t17?,21-,22?/m0/s1.

What are the key properties of N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide?

N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 170031850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).