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]-2-pyrazol-1-ylpropanamide

C35H41N9O3 — CID 167416889

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]-2-pyrazol-1-ylpropanamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C(C)n5cccn5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H41N9O3/c1-19(38-34(45)20(2)43-13-5-12-37-43)26-10-8-22-15-29(42(32(22)39-26)18-21-6-7-21)33-40-27-14-23(16-30(47-4)31(27)41(33)3)35(46)44-24-9-11-28(44)25(36)17-24/h5,8,10,12-16,19-21,24-25,28H,6-7,9,11,17-18,36H2,1-4H3,(H,38,45)/t19-,20?,24+,25-,28-/m1/s1
InChIKeyZWYQAHLPBBUUMC-DISSZYSNSA-N
MW635.77 g/mol
LogP4.35
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]-2-pyrazol-1-ylpropanamide

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]-2-pyrazol-1-ylpropanamide (PubChem CID 167416889) has the molecular formula C35H41N9O3 and a molecular weight of 635.77 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]-2-pyrazol-1-ylpropanamide.

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]-2-pyrazol-1-ylpropanamide
PubChem CID167416889
Molecular FormulaC35H41N9O3
Molecular Weight635.77 g/mol
Exact Mass635.33
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]-2-pyrazol-1-ylpropanamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C(C)n5cccn5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H41N9O3/c1-19(38-34(45)20(2)43-13-5-12-37-43)26-10-8-22-15-29(42(32(22)39-26)18-21-6-7-21)33-40-27-14-23(16-30(47-4)31(27)41(33)3)35(46)44-24-9-11-28(44)25(36)17-24/h5,8,10,12-16,19-21,24-25,28H,6-7,9,11,17-18,36H2,1-4H3,(H,38,45)/t19-,20?,24+,25-,28-/m1/s1
InChIKeyZWYQAHLPBBUUMC-DISSZYSNSA-N
XLogP4.35
TPSA138.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 54.35
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]-2-pyrazol-1-ylpropanamide 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]-2-pyrazol-1-ylpropanamide?
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]-2-pyrazol-1-ylpropanamide (CID 167416889) 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]-2-pyrazol-1-ylpropanamide.
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]-2-pyrazol-1-ylpropanamide?
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]-2-pyrazol-1-ylpropanamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C(C)n5cccn5)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]-2-pyrazol-1-ylpropanamide?
The InChIKey is ZWYQAHLPBBUUMC-DISSZYSNSA-N. The full InChI is InChI=1S/C35H41N9O3/c1-19(38-34(45)20(2)43-13-5-12-37-43)26-10-8-22-15-29(42(32(22)39-26)18-21-6-7-21)33-40-27-14-23(16-30(47-4)31(27)41(33)3)35(46)44-24-9-11-28(44)25(36)17-24/h5,8,10,12-16,19-21,24-25,28H,6-7,9,11,17-18,36H2,1-4H3,(H,38,45)/t19-,20?,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]-2-pyrazol-1-ylpropanamide?
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]-2-pyrazol-1-ylpropanamide has a molecular weight of 635.77 g/mol, XLogP of 4.35, 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]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 167416889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).