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]-3,3-difluoroazetidine-1-carboxamide

C33H38F2N8O3 — CID 164554241

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]-3,3-difluoroazetidine-1-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC(F)(F)C5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H38F2N8O3/c1-17(37-32(45)41-15-33(34,35)16-41)23-8-6-19-11-26(42(29(19)38-23)14-18-4-5-18)30-39-24-10-20(12-27(46-3)28(24)40(30)2)31(44)43-21-7-9-25(43)22(36)13-21/h6,8,10-12,17-18,21-22,25H,4-5,7,9,13-16,36H2,1-3H3,(H,37,45)/t17-,21+,22-,25-/m1/s1
InChIKeyXCOIIECIWYWQAT-UFFXRUGOSA-N
MW632.72 g/mol
LogP4.43
Rot. Bonds7

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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-1-carboxamide (PubChem CID 164554241) has the molecular formula C33H38F2N8O3 and a molecular weight of 632.72 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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-1-carboxamide
PubChem CID164554241
Molecular FormulaC33H38F2N8O3
Molecular Weight632.72 g/mol
Exact Mass632.30
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)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3,3-difluoroazetidine-1-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC(F)(F)C5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H38F2N8O3/c1-17(37-32(45)41-15-33(34,35)16-41)23-8-6-19-11-26(42(29(19)38-23)14-18-4-5-18)30-39-24-10-20(12-27(46-3)28(24)40(30)2)31(44)43-21-7-9-25(43)22(36)13-21/h6,8,10-12,17-18,21-22,25H,4-5,7,9,13-16,36H2,1-3H3,(H,37,45)/t17-,21+,22-,25-/m1/s1
InChIKeyXCOIIECIWYWQAT-UFFXRUGOSA-N
XLogP4.43
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.72
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-1-carboxamide (CID 164554241) 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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-1-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC(F)(F)C5)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]-3,3-difluoroazetidine-1-carboxamide?
The InChIKey is XCOIIECIWYWQAT-UFFXRUGOSA-N. The full InChI is InChI=1S/C33H38F2N8O3/c1-17(37-32(45)41-15-33(34,35)16-41)23-8-6-19-11-26(42(29(19)38-23)14-18-4-5-18)30-39-24-10-20(12-27(46-3)28(24)40(30)2)31(44)43-21-7-9-25(43)22(36)13-21/h6,8,10-12,17-18,21-22,25H,4-5,7,9,13-16,36H2,1-3H3,(H,37,45)/t17-,21+,22-,25-/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]-3,3-difluoroazetidine-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]-3,3-difluoroazetidine-1-carboxamide has a molecular weight of 632.72 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,3-difluoroazetidine-1-carboxamide is sourced from PubChem (CID 164554241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).