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

C27H26FN7O3 — CID 126623333

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26FN7O3/c1-15-5-4-6-24(31-15)32-27(38)23-10-20(28)13-34(23)25(37)14-35-22-8-7-18(19-11-29-17(3)30-12-19)9-21(22)26(33-35)16(2)36/h4-9,11-12,20,23H,10,13-14H2,1-3H3,(H,31,32,38)/t20-,23+/m1/s1
InChIKeyRTXDNTYYQVQOEE-OFNKIYASSA-N
MW515.55 g/mol
LogP3.29
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 126623333) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 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-methyl-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-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID126623333
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26FN7O3/c1-15-5-4-6-24(31-15)32-27(38)23-10-20(28)13-34(23)25(37)14-35-22-8-7-18(19-11-29-17(3)30-12-19)9-21(22)26(33-35)16(2)36/h4-9,11-12,20,23H,10,13-14H2,1-3H3,(H,31,32,38)/t20-,23+/m1/s1
InChIKeyRTXDNTYYQVQOEE-OFNKIYASSA-N
XLogP3.29
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.29
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-(6-methyl-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-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 126623333) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methyl-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-methyl-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-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C)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-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is RTXDNTYYQVQOEE-OFNKIYASSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-15-5-4-6-24(31-15)32-27(38)23-10-20(28)13-34(23)25(37)14-35-22-8-7-18(19-11-29-17(3)30-12-19)9-21(22)26(33-35)16(2)36/h4-9,11-12,20,23H,10,13-14H2,1-3H3,(H,31,32,38)/t20-,23+/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-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.29, 6 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-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).