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]-1-pyrazol-1-ylcyclopropane-1-carboxamide

C36H41N9O3 — CID 167416846

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]-1-pyrazol-1-ylcyclopropane-1-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5(n6cccn6)CC5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H41N9O3/c1-20(39-35(47)36(11-12-36)44-14-4-13-38-44)26-9-7-22-16-29(43(32(22)40-26)19-21-5-6-21)33-41-27-15-23(17-30(48-3)31(27)42(33)2)34(46)45-24-8-10-28(45)25(37)18-24/h4,7,9,13-17,20-21,24-25,28H,5-6,8,10-12,18-19,37H2,1-3H3,(H,39,47)/t20-,24+,25-,28-/m1/s1
InChIKeyIYALDIOOYMNARK-NQLBUQGNSA-N
MW647.78 g/mol
LogP4.28
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]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-carboxamide (PubChem CID 167416846) has the molecular formula C36H41N9O3 and a molecular weight of 647.78 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]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-carboxamide
PubChem CID167416846
Molecular FormulaC36H41N9O3
Molecular Weight647.78 g/mol
Exact Mass647.33
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]-1-pyrazol-1-ylcyclopropane-1-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5(n6cccn6)CC5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H41N9O3/c1-20(39-35(47)36(11-12-36)44-14-4-13-38-44)26-9-7-22-16-29(43(32(22)40-26)19-21-5-6-21)33-41-27-15-23(17-30(48-3)31(27)42(33)2)34(46)45-24-8-10-28(45)25(37)18-24/h4,7,9,13-17,20-21,24-25,28H,5-6,8,10-12,18-19,37H2,1-3H3,(H,39,47)/t20-,24+,25-,28-/m1/s1
InChIKeyIYALDIOOYMNARK-NQLBUQGNSA-N
XLogP4.28
TPSA138.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-carboxamide (CID 167416846) 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]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5(n6cccn6)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]-1-pyrazol-1-ylcyclopropane-1-carboxamide?
The InChIKey is IYALDIOOYMNARK-NQLBUQGNSA-N. The full InChI is InChI=1S/C36H41N9O3/c1-20(39-35(47)36(11-12-36)44-14-4-13-38-44)26-9-7-22-16-29(43(32(22)40-26)19-21-5-6-21)33-41-27-15-23(17-30(48-3)31(27)42(33)2)34(46)45-24-8-10-28(45)25(37)18-24/h4,7,9,13-17,20-21,24-25,28H,5-6,8,10-12,18-19,37H2,1-3H3,(H,39,47)/t20-,24+,25-,28-/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]-1-pyrazol-1-ylcyclopropane-1-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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-pyrazol-1-ylcyclopropane-1-carboxamide has a molecular weight of 647.78 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1-pyrazol-1-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 167416846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).