1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid

C29H26F3N5O4 — CID 71204482

IUPAC1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C29H26F3N5O4/c1-15(2)25-13-24(29(40)41)36-37(25)14-26(38)35-23(10-16-8-18(30)12-19(31)9-16)27-20(4-3-7-34-27)17-5-6-22(32)21(11-17)28(33)39/h3-9,11-13,15,23H,10,14H2,1-2H3,(H2,33,39)(H,35,38)(H,40,41)/t23-/m0/s1
InChIKeyOECPFSFGEBUOAN-QHCPKHFHSA-N
MW565.55 g/mol
LogP4.38
Rot. Bonds10

About 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid

1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 71204482) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID71204482
Molecular FormulaC29H26F3N5O4
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC Name1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C29H26F3N5O4/c1-15(2)25-13-24(29(40)41)36-37(25)14-26(38)35-23(10-16-8-18(30)12-19(31)9-16)27-20(4-3-7-34-27)17-5-6-22(32)21(11-17)28(33)39/h3-9,11-13,15,23H,10,14H2,1-2H3,(H2,33,39)(H,35,38)(H,40,41)/t23-/m0/s1
InChIKeyOECPFSFGEBUOAN-QHCPKHFHSA-N
XLogP4.38
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid (CID 71204482) is 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1cc(C(=O)O)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is OECPFSFGEBUOAN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c1-15(2)25-13-24(29(40)41)36-37(25)14-26(38)35-23(10-16-8-18(30)12-19(31)9-16)27-20(4-3-7-34-27)17-5-6-22(32)21(11-17)28(33)39/h3-9,11-13,15,23H,10,14H2,1-2H3,(H2,33,39)(H,35,38)(H,40,41)/t23-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 565.55 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 71204482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).