3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide

C22H20BrN5O3 — CID 159102212

IUPAC3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Cc2cccc(Br)n2)c2ccccc21
InChIInChI=1S/C22H20BrN5O3/c23-19-7-3-4-13(25-19)9-18(29)20-15-8-12(15)10-28(20)22(31)26-16-11-27(21(24)30)17-6-2-1-5-14(16)17/h1-7,11-12,15,20H,8-10H2,(H2,24,30)(H,26,31)/t12-,15-,20+/m1/s1
InChIKeyKDKUWTBDASLPNM-URFZZILJSA-N
MW482.34 g/mol
LogP3.39
Rot. Bonds4

About 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide

3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide (PubChem CID 159102212) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide
PubChem CID159102212
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Cc2cccc(Br)n2)c2ccccc21
InChIInChI=1S/C22H20BrN5O3/c23-19-7-3-4-13(25-19)9-18(29)20-15-8-12(15)10-28(20)22(31)26-16-11-27(21(24)30)17-6-2-1-5-14(16)17/h1-7,11-12,15,20H,8-10H2,(H2,24,30)(H,26,31)/t12-,15-,20+/m1/s1
InChIKeyKDKUWTBDASLPNM-URFZZILJSA-N
XLogP3.39
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 130301641
3-[[(2S,4R)-2-[2-(5-bromo-2-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 159282909
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427
(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 140600082
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71042438
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate
CID 161087243
(1R,3S,5R)-3-N-benzyl-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796730
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide (CID 159102212) is 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide is NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Cc2cccc(Br)n2)c2ccccc21.
What is the InChIKey of 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide?
The InChIKey is KDKUWTBDASLPNM-URFZZILJSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c23-19-7-3-4-13(25-19)9-18(29)20-15-8-12(15)10-28(20)22(31)26-16-11-27(21(24)30)17-6-2-1-5-14(16)17/h1-7,11-12,15,20H,8-10H2,(H2,24,30)(H,26,31)/t12-,15-,20+/m1/s1.
What are the key properties of 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide?
3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide has a molecular weight of 482.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,5S)-2-[2-(6-bromo-2-pyridinyl)acetyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 159102212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).