5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide

C35H32ClF2N5O4 — CID 118334296

IUPAC5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCC(=O)N1CC=C(c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)CC1
InChIInChI=1S/C35H32ClF2N5O4/c1-20(44)41-13-11-21(12-14-41)22-9-10-30-26(15-22)27(34(39)46)18-42(30)19-32(45)43-17-23(37)16-31(43)35(47)40-29-8-4-6-25(33(29)38)24-5-2-3-7-28(24)36/h2-11,15,18,23,31H,12-14,16-17,19H2,1H3,(H2,39,46)(H,40,47)/t23-,31+/m1/s1
InChIKeyHFQGIBMSQGCGQJ-IPBJYNAHSA-N
MW660.12 g/mol
LogP5.41
Rot. Bonds7

About 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide

5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118334296) has the molecular formula C35H32ClF2N5O4 and a molecular weight of 660.12 g/mol. Its IUPAC name is 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID118334296
Molecular FormulaC35H32ClF2N5O4
Molecular Weight660.12 g/mol
Exact Mass659.21
IUPAC Name5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCC(=O)N1CC=C(c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)CC1
InChIInChI=1S/C35H32ClF2N5O4/c1-20(44)41-13-11-21(12-14-41)22-9-10-30-26(15-22)27(34(39)46)18-42(30)19-32(45)43-17-23(37)16-31(43)35(47)40-29-8-4-6-25(33(29)38)24-5-2-3-7-28(24)36/h2-11,15,18,23,31H,12-14,16-17,19H2,1H3,(H2,39,46)(H,40,47)/t23-,31+/m1/s1
InChIKeyHFQGIBMSQGCGQJ-IPBJYNAHSA-N
XLogP5.41
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.12
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 118334296) is 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is CC(=O)N1CC=C(c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)CC1.
What is the InChIKey of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is HFQGIBMSQGCGQJ-IPBJYNAHSA-N. The full InChI is InChI=1S/C35H32ClF2N5O4/c1-20(44)41-13-11-21(12-14-41)22-9-10-30-26(15-22)27(34(39)46)18-42(30)19-32(45)43-17-23(37)16-31(43)35(47)40-29-8-4-6-25(33(29)38)24-5-2-3-7-28(24)36/h2-11,15,18,23,31H,12-14,16-17,19H2,1H3,(H2,39,46)(H,40,47)/t23-,31+/m1/s1.
What are the key properties of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 660.12 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118334296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).