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

C29H25F2N9O3 — CID 126623134

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(-c3ccc(F)cn3)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H25F2N9O3/c1-16(41)28-22-9-18(19-11-32-17(2)33-12-19)3-5-23(22)40(37-28)15-27(42)38-14-21(31)10-24(38)29(43)35-25-7-8-39(36-25)26-6-4-20(30)13-34-26/h3-9,11-13,21,24H,10,14-15H2,1-2H3,(H,35,36,43)/t21-,24+/m1/s1
InChIKeyWVDBOQMRFMAEFM-QPPBQGQZSA-N
MW585.58 g/mol
LogP3.30
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126623134) has the molecular formula C29H25F2N9O3 and a molecular weight of 585.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID126623134
Molecular FormulaC29H25F2N9O3
Molecular Weight585.58 g/mol
Exact Mass585.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(-c3ccc(F)cn3)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H25F2N9O3/c1-16(41)28-22-9-18(19-11-32-17(2)33-12-19)3-5-23(22)40(37-28)15-27(42)38-14-21(31)10-24(38)29(43)35-25-7-8-39(36-25)26-6-4-20(30)13-34-26/h3-9,11-13,21,24H,10,14-15H2,1-2H3,(H,35,36,43)/t21-,24+/m1/s1
InChIKeyWVDBOQMRFMAEFM-QPPBQGQZSA-N
XLogP3.30
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126623134) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(-c3ccc(F)cn3)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is WVDBOQMRFMAEFM-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H25F2N9O3/c1-16(41)28-22-9-18(19-11-32-17(2)33-12-19)3-5-23(22)40(37-28)15-27(42)38-14-21(31)10-24(38)29(43)35-25-7-8-39(36-25)26-6-4-20(30)13-34-26/h3-9,11-13,21,24H,10,14-15H2,1-2H3,(H,35,36,43)/t21-,24+/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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 585.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-[1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).