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

C27H26FN7O4 — CID 126623256

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C27H26FN7O4/c1-15(36)26-20-9-17(18-11-29-16(2)30-12-18)7-8-21(20)35(33-26)14-25(37)34-13-19(28)10-22(34)27(38)32-23-5-4-6-24(31-23)39-3/h4-9,11-12,19,22H,10,13-14H2,1-3H3,(H,31,32,38)/t19-,22+/m1/s1
InChIKeyCCYYVSRRIDWNAW-KNQAVFIVSA-N
MW531.55 g/mol
LogP2.99
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 126623256) has the molecular formula C27H26FN7O4 and a molecular weight of 531.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID126623256
Molecular FormulaC27H26FN7O4
Molecular Weight531.55 g/mol
Exact Mass531.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C27H26FN7O4/c1-15(36)26-20-9-17(18-11-29-16(2)30-12-18)7-8-21(20)35(33-26)14-25(37)34-13-19(28)10-22(34)27(38)32-23-5-4-6-24(31-23)39-3/h4-9,11-12,19,22H,10,13-14H2,1-3H3,(H,31,32,38)/t19-,22+/m1/s1
InChIKeyCCYYVSRRIDWNAW-KNQAVFIVSA-N
XLogP2.99
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide (CID 126623256) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide is COc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is CCYYVSRRIDWNAW-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H26FN7O4/c1-15(36)26-20-9-17(18-11-29-16(2)30-12-18)7-8-21(20)35(33-26)14-25(37)34-13-19(28)10-22(34)27(38)32-23-5-4-6-24(31-23)39-3/h4-9,11-12,19,22H,10,13-14H2,1-3H3,(H,31,32,38)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methoxy-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).