(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C29H26ClF2N7O4 — CID 118322417

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)Nc3cncnc3)cc12
InChIInChI=1S/C29H26ClF2N7O4/c1-16(40)22-13-38(24-6-5-19(8-21(22)24)36-29(43)37-20-10-33-15-34-11-20)14-26(41)39-12-18(31)7-25(39)28(42)35-9-17-3-2-4-23(30)27(17)32/h2-6,8,10-11,13,15,18,25H,7,9,12,14H2,1H3,(H,35,42)(H2,36,37,43)/t18-,25+/m1/s1
InChIKeyOEEJXCFXTRBUCL-CJAUYULYSA-N
MW610.02 g/mol
LogP4.33
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322417) has the molecular formula C29H26ClF2N7O4 and a molecular weight of 610.02 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322417
Molecular FormulaC29H26ClF2N7O4
Molecular Weight610.02 g/mol
Exact Mass609.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)Nc3cncnc3)cc12
InChIInChI=1S/C29H26ClF2N7O4/c1-16(40)22-13-38(24-6-5-19(8-21(22)24)36-29(43)37-20-10-33-15-34-11-20)14-26(41)39-12-18(31)7-25(39)28(42)35-9-17-3-2-4-23(30)27(17)32/h2-6,8,10-11,13,15,18,25H,7,9,12,14H2,1H3,(H,35,42)(H2,36,37,43)/t18-,25+/m1/s1
InChIKeyOEEJXCFXTRBUCL-CJAUYULYSA-N
XLogP4.33
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.02
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322417) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OEEJXCFXTRBUCL-CJAUYULYSA-N. The full InChI is InChI=1S/C29H26ClF2N7O4/c1-16(40)22-13-38(24-6-5-19(8-21(22)24)36-29(43)37-20-10-33-15-34-11-20)14-26(41)39-12-18(31)7-25(39)28(42)35-9-17-3-2-4-23(30)27(17)32/h2-6,8,10-11,13,15,18,25H,7,9,12,14H2,1H3,(H,35,42)(H2,36,37,43)/t18-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 610.02 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).