N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide

C35H34ClF2N5O4 — CID 118330340

IUPACN-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCCC3)cc12
InChIInChI=1S/C35H34ClF2N5O4/c1-21(44)27-19-42(30-13-12-23(17-26(27)30)39-35(47)41-14-5-2-6-15-41)20-32(45)43-18-22(37)16-31(43)34(46)40-29-11-7-9-25(33(29)38)24-8-3-4-10-28(24)36/h3-4,7-13,17,19,22,31H,2,5-6,14-16,18,20H2,1H3,(H,39,47)(H,40,46)/t22-,31+/m1/s1
InChIKeyFRRWRNUIAZOBBS-UVDDSOTQSA-N
MW662.14 g/mol
LogP6.90
Rot. Bonds7

About N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide

N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide (PubChem CID 118330340) has the molecular formula C35H34ClF2N5O4 and a molecular weight of 662.14 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide
PubChem CID118330340
Molecular FormulaC35H34ClF2N5O4
Molecular Weight662.14 g/mol
Exact Mass661.23
IUPAC NameN-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCCC3)cc12
InChIInChI=1S/C35H34ClF2N5O4/c1-21(44)27-19-42(30-13-12-23(17-26(27)30)39-35(47)41-14-5-2-6-15-41)20-32(45)43-18-22(37)16-31(43)34(46)40-29-11-7-9-25(33(29)38)24-8-3-4-10-28(24)36/h3-4,7-13,17,19,22,31H,2,5-6,14-16,18,20H2,1H3,(H,39,47)(H,40,46)/t22-,31+/m1/s1
InChIKeyFRRWRNUIAZOBBS-UVDDSOTQSA-N
XLogP6.90
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide (CID 118330340) is N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCCC3)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide?
The InChIKey is FRRWRNUIAZOBBS-UVDDSOTQSA-N. The full InChI is InChI=1S/C35H34ClF2N5O4/c1-21(44)27-19-42(30-13-12-23(17-26(27)30)39-35(47)41-14-5-2-6-15-41)20-32(45)43-18-22(37)16-31(43)34(46)40-29-11-7-9-25(33(29)38)24-8-3-4-10-28(24)36/h3-4,7-13,17,19,22,31H,2,5-6,14-16,18,20H2,1H3,(H,39,47)(H,40,46)/t22-,31+/m1/s1.
What are the key properties of N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide?
N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide has a molecular weight of 662.14 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118330340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).