(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

C29H29BrFN7O4 — CID 135317601

IUPAC(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
SMILESCOC[C@]1(F)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1
InChIInChI=1S/C29H29BrFN7O4/c1-16-5-8-24(30)34-27(16)35-28(41)23-10-29(31,15-42-4)14-37(23)25(40)13-38-22-7-6-19(20-11-32-18(3)33-12-20)9-21(22)26(36-38)17(2)39/h5-9,11-12,23H,10,13-15H2,1-4H3,(H,34,35,41)/t23-,29-/m0/s1
InChIKeyKLNAHNGVPSAVBV-IADCTJSHSA-N
MW638.50 g/mol
LogP4.06
Rot. Bonds8

About (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 135317601) has the molecular formula C29H29BrFN7O4 and a molecular weight of 638.50 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
PubChem CID135317601
Molecular FormulaC29H29BrFN7O4
Molecular Weight638.50 g/mol
Exact Mass637.14
IUPAC Name(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
SMILESCOC[C@]1(F)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1
InChIInChI=1S/C29H29BrFN7O4/c1-16-5-8-24(30)34-27(16)35-28(41)23-10-29(31,15-42-4)14-37(23)25(40)13-38-22-7-6-19(20-11-32-18(3)33-12-20)9-21(22)26(36-38)17(2)39/h5-9,11-12,23H,10,13-15H2,1-4H3,(H,34,35,41)/t23-,29-/m0/s1
InChIKeyKLNAHNGVPSAVBV-IADCTJSHSA-N
XLogP4.06
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide 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 (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 135317601) is (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is COC[C@]1(F)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1.
What is the InChIKey of (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is KLNAHNGVPSAVBV-IADCTJSHSA-N. The full InChI is InChI=1S/C29H29BrFN7O4/c1-16-5-8-24(30)34-27(16)35-28(41)23-10-29(31,15-42-4)14-37(23)25(40)13-38-22-7-6-19(20-11-32-18(3)33-12-20)9-21(22)26(36-38)17(2)39/h5-9,11-12,23H,10,13-15H2,1-4H3,(H,34,35,41)/t23-,29-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 638.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135317601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).