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

C29H30ClF2N5O4 — CID 118322343

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)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)N3CCCC3)cc12
InChIInChI=1S/C29H30ClF2N5O4/c1-17(38)22-15-36(24-8-7-20(12-21(22)24)34-29(41)35-9-2-3-10-35)16-26(39)37-14-19(31)11-25(37)28(40)33-13-18-5-4-6-23(30)27(18)32/h4-8,12,15,19,25H,2-3,9-11,13-14,16H2,1H3,(H,33,40)(H,34,41)/t19-,25+/m1/s1
InChIKeyRQJWJEAZIXGYKF-CLOONOSVSA-N
MW586.04 g/mol
LogP4.52
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322343) has the molecular formula C29H30ClF2N5O4 and a molecular weight of 586.04 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)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-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322343
Molecular FormulaC29H30ClF2N5O4
Molecular Weight586.04 g/mol
Exact Mass585.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)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)N3CCCC3)cc12
InChIInChI=1S/C29H30ClF2N5O4/c1-17(38)22-15-36(24-8-7-20(12-21(22)24)34-29(41)35-9-2-3-10-35)16-26(39)37-14-19(31)11-25(37)28(40)33-13-18-5-4-6-23(30)27(18)32/h4-8,12,15,19,25H,2-3,9-11,13-14,16H2,1H3,(H,33,40)(H,34,41)/t19-,25+/m1/s1
InChIKeyRQJWJEAZIXGYKF-CLOONOSVSA-N
XLogP4.52
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)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-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322343) is (2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)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-(pyrrolidine-1-carbonylamino)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-(pyrrolidine-1-carbonylamino)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)N3CCCC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RQJWJEAZIXGYKF-CLOONOSVSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4/c1-17(38)22-15-36(24-8-7-20(12-21(22)24)34-29(41)35-9-2-3-10-35)16-26(39)37-14-19(31)11-25(37)28(40)33-13-18-5-4-6-23(30)27(18)32/h4-8,12,15,19,25H,2-3,9-11,13-14,16H2,1H3,(H,33,40)(H,34,41)/t19-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 586.04 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrrolidine-1-carbonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).