(2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

C29H29N5O4 — CID 138626318

IUPAC(2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)n2)cc1
InChIInChI=1S/C29H29N5O4/c1-18-6-4-8-26(30-18)31-29(37)25-7-5-15-33(25)27(36)17-34-24-14-11-21(16-23(24)28(32-34)19(2)35)20-9-12-22(38-3)13-10-20/h4,6,8-14,16,25H,5,7,15,17H2,1-3H3,(H,30,31,37)/t25-/m0/s1
InChIKeyKYDPIWLIMUJXLA-VWLOTQADSA-N
MW511.58 g/mol
LogP4.25
Rot. Bonds7

About (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 138626318) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID138626318
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name(2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)n2)cc1
InChIInChI=1S/C29H29N5O4/c1-18-6-4-8-26(30-18)31-29(37)25-7-5-15-33(25)27(36)17-34-24-14-11-21(16-23(24)28(32-34)19(2)35)20-9-12-22(38-3)13-10-20/h4,6,8-14,16,25H,5,7,15,17H2,1-3H3,(H,30,31,37)/t25-/m0/s1
InChIKeyKYDPIWLIMUJXLA-VWLOTQADSA-N
XLogP4.25
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-4-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)morpholine-3-carboxamide
CID 159226426
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 161045540
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
(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
(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
(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 126622958
2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495965
(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
(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495849
(2S,3aS,6aS)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 138601874
(1R,4S)-2-[2-[3-acetyl-5-[(2-methoxypyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142495916
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138626603

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 138626318) is (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is COc1ccc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)n2)cc1.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is KYDPIWLIMUJXLA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-18-6-4-8-26(30-18)31-29(37)25-7-5-15-33(25)27(36)17-34-24-14-11-21(16-23(24)28(32-34)19(2)35)20-9-12-22(38-3)13-10-20/h4,6,8-14,16,25H,5,7,15,17H2,1-3H3,(H,30,31,37)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-(4-methoxyphenyl)indazol-1-yl]acetyl]-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138626318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).