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

C28H26FN7O4 — CID 126622937

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C28H26FN7O4/c1-15(37)22-5-4-6-25(32-22)33-28(40)24-10-20(29)13-35(24)26(39)14-36-23-8-7-18(19-11-30-17(3)31-12-19)9-21(23)27(34-36)16(2)38/h4-9,11-12,20,24H,10,13-14H2,1-3H3,(H,32,33,40)/t20-,24+/m1/s1
InChIKeyDNUJUMOWWIKKSB-YKSBVNFPSA-N
MW543.56 g/mol
LogP3.18
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622937) has the molecular formula C28H26FN7O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-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-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622937
Molecular FormulaC28H26FN7O4
Molecular Weight543.56 g/mol
Exact Mass543.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C28H26FN7O4/c1-15(37)22-5-4-6-25(32-22)33-28(40)24-10-20(29)13-35(24)26(39)14-36-23-8-7-18(19-11-30-17(3)31-12-19)9-21(23)27(34-36)16(2)38/h4-9,11-12,20,24H,10,13-14H2,1-3H3,(H,32,33,40)/t20-,24+/m1/s1
InChIKeyDNUJUMOWWIKKSB-YKSBVNFPSA-N
XLogP3.18
TPSA140.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 53.18
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-acetyl-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-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622937) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-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-acetyl-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-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DNUJUMOWWIKKSB-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H26FN7O4/c1-15(37)22-5-4-6-25(32-22)33-28(40)24-10-20(29)13-35(24)26(39)14-36-23-8-7-18(19-11-30-17(3)31-12-19)9-21(23)27(34-36)16(2)38/h4-9,11-12,20,24H,10,13-14H2,1-3H3,(H,32,33,40)/t20-,24+/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-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 3.18, 7 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-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).