N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C30H35F2N7O4S — CID 164555814

IUPACN-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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)N2[C@H]3CC[C@H](N)[C@@H]2CC3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C30H35F2N7O4S/c1-16-27(23-12-18-6-11-24(39(30(31)32)44(3,41)42)35-28(18)36(23)15-17-4-5-17)34-25-13-19(14-26(43-2)37(16)25)29(40)38-20-7-9-21(33)22(38)10-8-20/h6,11-14,17,20-22,30H,4-5,7-10,15,33H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyHWACZIJGYVMZLR-FKBYEOEOSA-N
MW627.72 g/mol
LogP4.16
Rot. Bonds8

About N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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 164555814) has the molecular formula C30H35F2N7O4S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
PubChem CID164555814
Molecular FormulaC30H35F2N7O4S
Molecular Weight627.72 g/mol
Exact Mass627.24
IUPAC NameN-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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)N2[C@H]3CC[C@H](N)[C@@H]2CC3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C30H35F2N7O4S/c1-16-27(23-12-18-6-11-24(39(30(31)32)44(3,41)42)35-28(18)36(23)15-17-4-5-17)34-25-13-19(14-26(43-2)37(16)25)29(40)38-20-7-9-21(33)22(38)10-8-20/h6,11-14,17,20-22,30H,4-5,7-10,15,33H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyHWACZIJGYVMZLR-FKBYEOEOSA-N
XLogP4.16
TPSA128.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 164555814) is N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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)N2[C@H]3CC[C@H](N)[C@@H]2CC3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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 HWACZIJGYVMZLR-FKBYEOEOSA-N. The full InChI is InChI=1S/C30H35F2N7O4S/c1-16-27(23-12-18-6-11-24(39(30(31)32)44(3,41)42)35-28(18)36(23)15-17-4-5-17)34-25-13-19(14-26(43-2)37(16)25)29(40)38-20-7-9-21(33)22(38)10-8-20/h6,11-14,17,20-22,30H,4-5,7-10,15,33H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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 627.72 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(1S,2S,5S)-2-amino-8-azabicyclo[3.2.1]octane-8-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 164555814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).