(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C30H32FN9O4 — CID 126643502

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(C(=O)c3cn[nH]c3)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H32FN9O4/c1-17(41)28-24-9-19(20-11-32-18(2)33-12-20)3-4-25(24)40(37-28)16-27(42)39-15-22(31)10-26(39)29(43)36-23-5-7-38(8-6-23)30(44)21-13-34-35-14-21/h3-4,9,11-14,22-23,26H,5-8,10,15-16H2,1-2H3,(H,34,35)(H,36,43)/t22-,26+/m1/s1
InChIKeyLCJVYWQRFVSUJG-GJZUVCINSA-N
MW601.64 g/mol
LogP2.09
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 126643502) has the molecular formula C30H32FN9O4 and a molecular weight of 601.64 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-(1H-pyrazole-4-carbonyl)piperidin-4-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-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID126643502
Molecular FormulaC30H32FN9O4
Molecular Weight601.64 g/mol
Exact Mass601.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(C(=O)c3cn[nH]c3)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H32FN9O4/c1-17(41)28-24-9-19(20-11-32-18(2)33-12-20)3-4-25(24)40(37-28)16-27(42)39-15-22(31)10-26(39)29(43)36-23-5-7-38(8-6-23)30(44)21-13-34-35-14-21/h3-4,9,11-14,22-23,26H,5-8,10,15-16H2,1-2H3,(H,34,35)(H,36,43)/t22-,26+/m1/s1
InChIKeyLCJVYWQRFVSUJG-GJZUVCINSA-N
XLogP2.09
TPSA159.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(1H-pyrazole-4-carbonyl)piperidin-4-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-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 126643502) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-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-(1H-pyrazole-4-carbonyl)piperidin-4-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-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(C(=O)c3cn[nH]c3)CC2)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-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is LCJVYWQRFVSUJG-GJZUVCINSA-N. The full InChI is InChI=1S/C30H32FN9O4/c1-17(41)28-24-9-19(20-11-32-18(2)33-12-20)3-4-25(24)40(37-28)16-27(42)39-15-22(31)10-26(39)29(43)36-23-5-7-38(8-6-23)30(44)21-13-34-35-14-21/h3-4,9,11-14,22-23,26H,5-8,10,15-16H2,1-2H3,(H,34,35)(H,36,43)/t22-,26+/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-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 601.64 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 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-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).