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

C29H28F3N7O3 — CID 126642811

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(C(C)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H28F3N7O3/c1-15-5-8-24(29(4,31)32)35-27(15)36-28(42)23-10-20(30)13-38(23)25(41)14-39-22-7-6-18(19-11-33-17(3)34-12-19)9-21(22)26(37-39)16(2)40/h5-9,11-12,20,23H,10,13-14H2,1-4H3,(H,35,36,42)/t20-,23+/m1/s1
InChIKeyRNPKWZMEPDQQJV-OFNKIYASSA-N
MW579.58 g/mol
LogP4.40
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642811) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642811
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(C(C)(F)F)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H28F3N7O3/c1-15-5-8-24(29(4,31)32)35-27(15)36-28(42)23-10-20(30)13-38(23)25(41)14-39-22-7-6-18(19-11-33-17(3)34-12-19)9-21(22)26(37-39)16(2)40/h5-9,11-12,20,23H,10,13-14H2,1-4H3,(H,35,36,42)/t20-,23+/m1/s1
InChIKeyRNPKWZMEPDQQJV-OFNKIYASSA-N
XLogP4.40
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.40
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]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (CID 126642811) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(C(C)(F)F)ccc2C)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]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RNPKWZMEPDQQJV-OFNKIYASSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-15-5-8-24(29(4,31)32)35-27(15)36-28(42)23-10-20(30)13-38(23)25(41)14-39-22-7-6-18(19-11-33-17(3)34-12-19)9-21(22)26(37-39)16(2)40/h5-9,11-12,20,23H,10,13-14H2,1-4H3,(H,35,36,42)/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]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 4.40, 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]-N-[6-(1,1-difluoroethyl)-3-methyl-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).