(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide

C26H24FN7O4 — CID 118322558

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(=O)cc[nH]2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C26H24FN7O4/c1-15(35)21-12-33(22-3-2-17(7-20(21)22)31-18-9-28-14-29-10-18)13-25(37)34-11-16(27)6-23(34)26(38)32-24-8-19(36)4-5-30-24/h2-5,7-10,12,14,16,23,31H,6,11,13H2,1H3,(H2,30,32,36,38)/t16-,23+/m1/s1
InChIKeyRRLXRHPOZVERCE-MWTRTKDXSA-N
MW517.52 g/mol
LogP2.64
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 118322558) has the molecular formula C26H24FN7O4 and a molecular weight of 517.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
PubChem CID118322558
Molecular FormulaC26H24FN7O4
Molecular Weight517.52 g/mol
Exact Mass517.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(=O)cc[nH]2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C26H24FN7O4/c1-15(35)21-12-33(22-3-2-17(7-20(21)22)31-18-9-28-14-29-10-18)13-25(37)34-11-16(27)6-23(34)26(38)32-24-8-19(36)4-5-30-24/h2-5,7-10,12,14,16,23,31H,6,11,13H2,1H3,(H2,30,32,36,38)/t16-,23+/m1/s1
InChIKeyRRLXRHPOZVERCE-MWTRTKDXSA-N
XLogP2.64
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide (CID 118322558) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(=O)cc[nH]2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is RRLXRHPOZVERCE-MWTRTKDXSA-N. The full InChI is InChI=1S/C26H24FN7O4/c1-15(35)21-12-33(22-3-2-17(7-20(21)22)31-18-9-28-14-29-10-18)13-25(37)34-11-16(27)6-23(34)26(38)32-24-8-19(36)4-5-30-24/h2-5,7-10,12,14,16,23,31H,6,11,13H2,1H3,(H2,30,32,36,38)/t16-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(4-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).