(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H26BrN9O3S — CID 144912369

IUPAC(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3S[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C28H26BrN9O3S/c29-21-4-3-5-22(33-21)34-26(41)19-11-20-27(42-20)38(19)23(39)14-37-18-7-6-15(10-17(18)24(35-37)25(30)40)16-12-31-28(32-13-16)36-8-1-2-9-36/h3-7,10,12-13,19-20,27H,1-2,8-9,11,14H2,(H2,30,40)(H,33,34,41)/t19-,20+,27+/m0/s1
InChIKeyIBVJNKAYTGYWAS-ASHZAFPQSA-N
MW648.55 g/mol
LogP3.03
Rot. Bonds7

About (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 144912369) has the molecular formula C28H26BrN9O3S and a molecular weight of 648.55 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID144912369
Molecular FormulaC28H26BrN9O3S
Molecular Weight648.55 g/mol
Exact Mass647.11
IUPAC Name(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3S[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C28H26BrN9O3S/c29-21-4-3-5-22(33-21)34-26(41)19-11-20-27(42-20)38(19)23(39)14-37-18-7-6-15(10-17(18)24(35-37)25(30)40)16-12-31-28(32-13-16)36-8-1-2-9-36/h3-7,10,12-13,19-20,27H,1-2,8-9,11,14H2,(H2,30,40)(H,33,34,41)/t19-,20+,27+/m0/s1
InChIKeyIBVJNKAYTGYWAS-ASHZAFPQSA-N
XLogP3.03
TPSA152.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[(2S,3aS,6aS)-2-[(6-bromo-2-pyridinyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129217075
1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
CID 146402550
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
CID 159560906
(1S,3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643481
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide
CID 175346121
1-[2-[[3-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]cyclopentyl]amino]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 142496277
1-[2-[(1R,3S,5S)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
CID 175776803
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 140679256
1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
CID 142496180
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 138626430
(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 158494113
(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 170077505

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 144912369) is (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3S[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IBVJNKAYTGYWAS-ASHZAFPQSA-N. The full InChI is InChI=1S/C28H26BrN9O3S/c29-21-4-3-5-22(33-21)34-26(41)19-11-20-27(42-20)38(19)23(39)14-37-18-7-6-15(10-17(18)24(35-37)25(30)40)16-12-31-28(32-13-16)36-8-1-2-9-36/h3-7,10,12-13,19-20,27H,1-2,8-9,11,14H2,(H2,30,40)(H,33,34,41)/t19-,20+,27+/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 648.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-[2-[3-carbamoyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-thia-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 144912369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).