N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide

C35H38F2N8O3 — CID 167416669

IUPACN-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnn(C(F)F)c5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H38F2N8O3/c1-18(40-33(46)23-15-39-44(17-23)35(36)37)20-6-7-21-12-29(43(28(21)11-20)16-19-4-5-19)32-41-26-10-22(13-30(48-3)31(26)42(32)2)34(47)45-24-8-9-27(45)25(38)14-24/h6-7,10-13,15,17-19,24-25,27,35H,4-5,8-9,14,16,38H2,1-3H3,(H,40,46)/t18-,24+,25-,27-/m1/s1
InChIKeyPNCXOMKSILFJND-RSYUDSDASA-N
MW656.74 g/mol
LogP5.40
Rot. Bonds9

About N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide

N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 167416669) has the molecular formula C35H38F2N8O3 and a molecular weight of 656.74 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID167416669
Molecular FormulaC35H38F2N8O3
Molecular Weight656.74 g/mol
Exact Mass656.30
IUPAC NameN-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnn(C(F)F)c5)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H38F2N8O3/c1-18(40-33(46)23-15-39-44(17-23)35(36)37)20-6-7-21-12-29(43(28(21)11-20)16-19-4-5-19)32-41-26-10-22(13-30(48-3)31(26)42(32)2)34(47)45-24-8-9-27(45)25(38)14-24/h6-7,10-13,15,17-19,24-25,27,35H,4-5,8-9,14,16,38H2,1-3H3,(H,40,46)/t18-,24+,25-,27-/m1/s1
InChIKeyPNCXOMKSILFJND-RSYUDSDASA-N
XLogP5.40
TPSA125.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide (CID 167416669) is N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5cnn(C(F)F)c5)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PNCXOMKSILFJND-RSYUDSDASA-N. The full InChI is InChI=1S/C35H38F2N8O3/c1-18(40-33(46)23-15-39-44(17-23)35(36)37)20-6-7-21-12-29(43(28(21)11-20)16-19-4-5-19)32-41-26-10-22(13-30(48-3)31(26)42(32)2)34(47)45-24-8-9-27(45)25(38)14-24/h6-7,10-13,15,17-19,24-25,27,35H,4-5,8-9,14,16,38H2,1-3H3,(H,40,46)/t18-,24+,25-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide?
N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 656.74 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167416669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).