N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C31H37F2N7O5S — CID 164555244

IUPACN-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILESCOc1cc(C(=O)N2CC[C@H]3OCCCN[C@H]3C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C31H37F2N7O5S/c1-18-28(23-13-20-7-8-25(40(31(32)33)46(3,42)43)36-29(20)38(23)16-19-5-6-19)35-26-14-21(15-27(44-2)39(18)26)30(41)37-11-9-24-22(17-37)34-10-4-12-45-24/h7-8,13-15,19,22,24,31,34H,4-6,9-12,16-17H2,1-3H3/t22-,24+/m0/s1
InChIKeyZXKVWFQBPTXPPP-LADGPHEKSA-N
MW657.74 g/mol
LogP3.66
Rot. Bonds8

About N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 164555244) has the molecular formula C31H37F2N7O5S and a molecular weight of 657.74 g/mol. Its IUPAC name is N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
PubChem CID164555244
Molecular FormulaC31H37F2N7O5S
Molecular Weight657.74 g/mol
Exact Mass657.25
IUPAC NameN-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILESCOc1cc(C(=O)N2CC[C@H]3OCCCN[C@H]3C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C31H37F2N7O5S/c1-18-28(23-13-20-7-8-25(40(31(32)33)46(3,42)43)36-29(20)38(23)16-19-5-6-19)35-26-14-21(15-27(44-2)39(18)26)30(41)37-11-9-24-22(17-37)34-10-4-12-45-24/h7-8,13-15,19,22,24,31,34H,4-6,9-12,16-17H2,1-3H3/t22-,24+/m0/s1
InChIKeyZXKVWFQBPTXPPP-LADGPHEKSA-N
XLogP3.66
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The IUPAC name of N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 164555244) is N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.
What is the SMILES notation for N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The canonical SMILES for N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2CC[C@H]3OCCCN[C@H]3C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The InChIKey is ZXKVWFQBPTXPPP-LADGPHEKSA-N. The full InChI is InChI=1S/C31H37F2N7O5S/c1-18-28(23-13-20-7-8-25(40(31(32)33)46(3,42)43)36-29(20)38(23)16-19-5-6-19)35-26-14-21(15-27(44-2)39(18)26)30(41)37-11-9-24-22(17-37)34-10-4-12-45-24/h7-8,13-15,19,22,24,31,34H,4-6,9-12,16-17H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 657.74 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(5aS,9aR)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b][1,4]oxazepine-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 164555244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).