N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C29H33F2N7O4S — CID 164555215

IUPACN-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@H]3CCNC[C@H]32)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C29H33F2N7O4S/c1-16-26(33-24-11-20(12-25(42-2)37(16)24)28(39)36-15-19-8-9-32-13-22(19)36)21-10-18-6-7-23(38(29(30)31)43(3,40)41)34-27(18)35(21)14-17-4-5-17/h6-7,10-12,17,19,22,29,32H,4-5,8-9,13-15H2,1-3H3/t19-,22-/m1/s1
InChIKeyRHRYAKVZIPIPHS-DENIHFKCSA-N
MW613.69 g/mol
LogP3.50
Rot. Bonds8

About N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 164555215) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
PubChem CID164555215
Molecular FormulaC29H33F2N7O4S
Molecular Weight613.69 g/mol
Exact Mass613.23
IUPAC NameN-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@H]3CCNC[C@H]32)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C29H33F2N7O4S/c1-16-26(33-24-11-20(12-25(42-2)37(16)24)28(39)36-15-19-8-9-32-13-22(19)36)21-10-18-6-7-23(38(29(30)31)43(3,40)41)34-27(18)35(21)14-17-4-5-17/h6-7,10-12,17,19,22,29,32H,4-5,8-9,13-15H2,1-3H3/t19-,22-/m1/s1
InChIKeyRHRYAKVZIPIPHS-DENIHFKCSA-N
XLogP3.50
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]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-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The IUPAC name of N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 164555215) is N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2C[C@H]3CCNC[C@H]32)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
The InChIKey is RHRYAKVZIPIPHS-DENIHFKCSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-16-26(33-24-11-20(12-25(42-2)37(16)24)28(39)36-15-19-8-9-32-13-22(19)36)21-10-18-6-7-23(38(29(30)31)43(3,40)41)34-27(18)35(21)14-17-4-5-17/h6-7,10-12,17,19,22,29,32H,4-5,8-9,13-15H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?
N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 613.69 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-2-[7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 164555215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).