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-ylacetamide

C34H39N9O3 — CID 167416884

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-ylacetamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)Cn5cccn5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H39N9O3/c1-19(37-30(44)18-41-12-4-11-36-41)25-9-7-21-14-28(42(32(21)38-25)17-20-5-6-20)33-39-26-13-22(15-29(46-3)31(26)40(33)2)34(45)43-23-8-10-27(43)24(35)16-23/h4,7,9,11-15,19-20,23-24,27H,5-6,8,10,16-18,35H2,1-3H3,(H,37,44)/t19-,23+,24-,27-/m1/s1
InChIKeyYKTLSAWNSNAXIN-LZCPXLSCSA-N
MW621.75 g/mol
LogP3.79
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-ylacetamide

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-ylacetamide (PubChem CID 167416884) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 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-ylacetamide.

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-ylacetamide
PubChem CID167416884
Molecular FormulaC34H39N9O3
Molecular Weight621.75 g/mol
Exact Mass621.32
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-ylacetamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)Cn5cccn5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H39N9O3/c1-19(37-30(44)18-41-12-4-11-36-41)25-9-7-21-14-28(42(32(21)38-25)17-20-5-6-20)33-39-26-13-22(15-29(46-3)31(26)40(33)2)34(45)43-23-8-10-27(43)24(35)16-23/h4,7,9,11-15,19-20,23-24,27H,5-6,8,10,16-18,35H2,1-3H3,(H,37,44)/t19-,23+,24-,27-/m1/s1
InChIKeyYKTLSAWNSNAXIN-LZCPXLSCSA-N
XLogP3.79
TPSA138.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 53.79
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-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ylacetamide?
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-ylacetamide (CID 167416884) 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-ylacetamide.
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-ylacetamide?
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-ylacetamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)Cn5cccn5)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-ylacetamide?
The InChIKey is YKTLSAWNSNAXIN-LZCPXLSCSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-19(37-30(44)18-41-12-4-11-36-41)25-9-7-21-14-28(42(32(21)38-25)17-20-5-6-20)33-39-26-13-22(15-29(46-3)31(26)40(33)2)34(45)43-23-8-10-27(43)24(35)16-23/h4,7,9,11-15,19-20,23-24,27H,5-6,8,10,16-18,35H2,1-3H3,(H,37,44)/t19-,23+,24-,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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-pyrazol-1-ylacetamide?
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-ylacetamide has a molecular weight of 621.75 g/mol, XLogP of 3.79, 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-ylacetamide is sourced from PubChem (CID 167416884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).