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

C28H27FN6O3 — CID 130191157

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C28H27FN6O3/c1-17-5-3-7-26(31-17)33-28(38)25-11-19(29)14-35(25)27(37)16-34-15-23(18(2)36)22-12-20(8-9-24(22)34)32-21-6-4-10-30-13-21/h3-10,12-13,15,19,25,32H,11,14,16H2,1-2H3,(H,31,33,38)/t19-,25+/m1/s1
InChIKeyBJAKYGCWSDNVFZ-CLOONOSVSA-N
MW514.56 g/mol
LogP4.26
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 130191157) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID130191157
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(Nc3cccnc3)cc12
InChIInChI=1S/C28H27FN6O3/c1-17-5-3-7-26(31-17)33-28(38)25-11-19(29)14-35(25)27(37)16-34-15-23(18(2)36)22-12-20(8-9-24(22)34)32-21-6-4-10-30-13-21/h3-10,12-13,15,19,25,32H,11,14,16H2,1-2H3,(H,31,33,38)/t19-,25+/m1/s1
InChIKeyBJAKYGCWSDNVFZ-CLOONOSVSA-N
XLogP4.26
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 130191157) is (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-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-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(Nc3cccnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is BJAKYGCWSDNVFZ-CLOONOSVSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-17-5-3-7-26(31-17)33-28(38)25-11-19(29)14-35(25)27(37)16-34-15-23(18(2)36)22-12-20(8-9-24(22)34)32-21-6-4-10-30-13-21/h3-10,12-13,15,19,25,32H,11,14,16H2,1-2H3,(H,31,33,38)/t19-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 130191157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).