2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid

C20H19F2N5O3 — CID 77407475

IUPAC2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid
SMILESCn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccc(F)c(F)c1)NCC(=O)O
InChIInChI=1S/C20H19F2N5O3/c1-27-18(10-16(26-27)13-4-6-23-7-5-13)25-20(30)17(24-11-19(28)29)9-12-2-3-14(21)15(22)8-12/h2-8,10,17,24H,9,11H2,1H3,(H,25,30)(H,28,29)
InChIKeyFJFKMBFBCWUVCR-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.98
Rot. Bonds8

About 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid

2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 77407475) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid
PubChem CID77407475
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid
SMILESCn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccc(F)c(F)c1)NCC(=O)O
InChIInChI=1S/C20H19F2N5O3/c1-27-18(10-16(26-27)13-4-6-23-7-5-13)25-20(30)17(24-11-19(28)29)9-12-2-3-14(21)15(22)8-12/h2-8,10,17,24H,9,11H2,1H3,(H,25,30)(H,28,29)
InChIKeyFJFKMBFBCWUVCR-UHFFFAOYSA-N
XLogP1.98
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide
CID 67496533
ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
CID 67497484
[(2S)-3-(4-fluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]carbamic acid
CID 67496659
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 118105411
[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
CID 67497141
ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 67496192
methyl N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)carbamate
CID 134799813
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butanamide
CID 134798763
(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid
CID 131731689
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)cyclopropanecarboxamide
CID 134797879
2-amino-N-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-phenylpropanamide
CID 67496511
5-(2-methylpropyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-2H-pyrrole-3-carboxamide
CID 158025515

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid (CID 77407475) is 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid is Cn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccc(F)c(F)c1)NCC(=O)O.
What is the InChIKey of 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is FJFKMBFBCWUVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c1-27-18(10-16(26-27)13-4-6-23-7-5-13)25-20(30)17(24-11-19(28)29)9-12-2-3-14(21)15(22)8-12/h2-8,10,17,24H,9,11H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid?
2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 415.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 77407475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).