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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide

C35H38FN7O4S — CID 167416649

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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NS(=O)(=O)c5ccc(F)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H38FN7O4S/c1-19(40-48(45,46)25-10-7-23(36)8-11-25)27-12-6-21-15-30(42(33(21)38-27)18-20-4-5-20)34-39-28-14-22(16-31(47-3)32(28)41(34)2)35(44)43-24-9-13-29(43)26(37)17-24/h6-8,10-12,14-16,19-20,24,26,29,40H,4-5,9,13,17-18,37H2,1-3H3/t19-,24+,26-,29-/m1/s1
InChIKeyWYKOTJAOGYGVPG-AWIVUPEPSA-N
MW671.80 g/mol
LogP4.89
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide

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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 167416649) has the molecular formula C35H38FN7O4S and a molecular weight of 671.80 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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide.

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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID167416649
Molecular FormulaC35H38FN7O4S
Molecular Weight671.80 g/mol
Exact Mass671.27
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NS(=O)(=O)c5ccc(F)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H38FN7O4S/c1-19(40-48(45,46)25-10-7-23(36)8-11-25)27-12-6-21-15-30(42(33(21)38-27)18-20-4-5-20)34-39-28-14-22(16-31(47-3)32(28)41(34)2)35(44)43-24-9-13-29(43)26(37)17-24/h6-8,10-12,14-16,19-20,24,26,29,40H,4-5,9,13,17-18,37H2,1-3H3/t19-,24+,26-,29-/m1/s1
InChIKeyWYKOTJAOGYGVPG-AWIVUPEPSA-N
XLogP4.89
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 54.89
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide 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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide?
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide (CID 167416649) 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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide.
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide?
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NS(=O)(=O)c5ccc(F)cc5)nc4n3CC3CC3)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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is WYKOTJAOGYGVPG-AWIVUPEPSA-N. The full InChI is InChI=1S/C35H38FN7O4S/c1-19(40-48(45,46)25-10-7-23(36)8-11-25)27-12-6-21-15-30(42(33(21)38-27)18-20-4-5-20)34-39-28-14-22(16-31(47-3)32(28)41(34)2)35(44)43-24-9-13-29(43)26(37)17-24/h6-8,10-12,14-16,19-20,24,26,29,40H,4-5,9,13,17-18,37H2,1-3H3/t19-,24+,26-,29-/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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide?
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 671.80 g/mol, XLogP of 4.89, 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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 167416649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).