4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid

C28H30F2N4O3 — CID 119098903

IUPAC4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)C(C)(c1ccc(-c2cc(C)cc(Nc3cc(C(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H30F2N4O3/c1-16-12-22(33-25(13-16)34-24-14-19(26(29)30)10-11-31-24)20-6-9-23(32-15-20)28(3,17(2)35)21-7-4-18(5-8-21)27(36)37/h6,9-15,18,21,26H,4-5,7-8H2,1-3H3,(H,36,37)(H,31,33,34)
InChIKeyWMTUFETXGSBENV-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.27
Rot. Bonds8

About 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid

4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 119098903) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid
PubChem CID119098903
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Name4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)C(C)(c1ccc(-c2cc(C)cc(Nc3cc(C(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H30F2N4O3/c1-16-12-22(33-25(13-16)34-24-14-19(26(29)30)10-11-31-24)20-6-9-23(32-15-20)28(3,17(2)35)21-7-4-18(5-8-21)27(36)37/h6,9-15,18,21,26H,4-5,7-8H2,1-3H3,(H,36,37)(H,31,33,34)
InChIKeyWMTUFETXGSBENV-UHFFFAOYSA-N
XLogP6.27
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10112695
2-methyl-2-(4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanoic acid
CID 52943954
2-methyl-2-(4-(2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanoic acid
CID 52945186
US10251893, Cpd 121
CID 58447758
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70675839
4-[1-[5-[6-[[4-(Difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70982532
cis-4-[(4-Methyl-6-{[4-(trifluoromethyl)pyridin-2yl]amino}-2,3'-bipyridin-6'-yl)methyl]cyclohexanecarboxylic acid
CID 70982609
4-Hydroxy-2,2-dimethyl-4-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}-2,3'-bipyridin-6'-yl)cyclohexanecarboxylic acid
CID 70982668
4-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70984661
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
CID 71003400
4-[1-[5-[3-Bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 71003584
4-[1-[5-[6-[(4-Cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 71467949

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid (CID 119098903) is 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid is CC(=O)C(C)(c1ccc(-c2cc(C)cc(Nc3cc(C(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WMTUFETXGSBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-16-12-22(33-25(13-16)34-24-14-19(26(29)30)10-11-31-24)20-6-9-23(32-15-20)28(3,17(2)35)21-7-4-18(5-8-21)27(36)37/h6,9-15,18,21,26H,4-5,7-8H2,1-3H3,(H,36,37)(H,31,33,34).
What are the key properties of 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 508.57 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-3-oxobutan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).