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

C27H32FN7O3 — CID 126623461

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(C)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H32FN7O3/c1-16(36)26-22-8-19(20-11-29-17(2)30-12-20)4-5-23(22)35(32-26)15-25(37)34-14-21(28)9-24(34)27(38)31-10-18-6-7-33(3)13-18/h4-5,8,11-12,18,21,24H,6-7,9-10,13-15H2,1-3H3,(H,31,38)/t18?,21-,24+/m1/s1
InChIKeyGGCOSZCFSQSFDX-UJJNXARTSA-N
MW521.60 g/mol
LogP2.01
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 126623461) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 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-methylpyrrolidin-3-yl)methyl]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-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID126623461
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(C)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H32FN7O3/c1-16(36)26-22-8-19(20-11-29-17(2)30-12-20)4-5-23(22)35(32-26)15-25(37)34-14-21(28)9-24(34)27(38)31-10-18-6-7-33(3)13-18/h4-5,8,11-12,18,21,24H,6-7,9-10,13-15H2,1-3H3,(H,31,38)/t18?,21-,24+/m1/s1
InChIKeyGGCOSZCFSQSFDX-UJJNXARTSA-N
XLogP2.01
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methylpyrrolidin-3-yl)methyl]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-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide (CID 126623461) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]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-methylpyrrolidin-3-yl)methyl]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-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCC2CCN(C)C2)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-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GGCOSZCFSQSFDX-UJJNXARTSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-16(36)26-22-8-19(20-11-29-17(2)30-12-20)4-5-23(22)35(32-26)15-25(37)34-14-21(28)9-24(34)27(38)31-10-18-6-7-33(3)13-18/h4-5,8,11-12,18,21,24H,6-7,9-10,13-15H2,1-3H3,(H,31,38)/t18?,21-,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-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).