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

C27H24F3N7O4 — CID 126643026

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24F3N7O4/c1-14(38)25-19-8-16(17-10-31-15(2)32-11-17)6-7-20(19)37(35-25)13-24(39)36-12-18(28)9-21(36)26(40)34-22-4-3-5-23(33-22)41-27(29)30/h3-8,10-11,18,21,27H,9,12-13H2,1-2H3,(H,33,34,40)/t18-,21+/m1/s1
InChIKeyAEYMDYVTCBIEFP-NQIIRXRSSA-N
MW567.53 g/mol
LogP3.58
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643026) has the molecular formula C27H24F3N7O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-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-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643026
Molecular FormulaC27H24F3N7O4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24F3N7O4/c1-14(38)25-19-8-16(17-10-31-15(2)32-11-17)6-7-20(19)37(35-25)13-24(39)36-12-18(28)9-21(36)26(40)34-22-4-3-5-23(33-22)41-27(29)30/h3-8,10-11,18,21,27H,9,12-13H2,1-2H3,(H,33,34,40)/t18-,21+/m1/s1
InChIKeyAEYMDYVTCBIEFP-NQIIRXRSSA-N
XLogP3.58
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
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]-N-[6-(difluoromethoxy)-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-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643026) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)F)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]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AEYMDYVTCBIEFP-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H24F3N7O4/c1-14(38)25-19-8-16(17-10-31-15(2)32-11-17)6-7-20(19)37(35-25)13-24(39)36-12-18(28)9-21(36)26(40)34-22-4-3-5-23(33-22)41-27(29)30/h3-8,10-11,18,21,27H,9,12-13H2,1-2H3,(H,33,34,40)/t18-,21+/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-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 567.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 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]-N-[6-(difluoromethoxy)-2-pyridinyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).