4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

C28H29F3N4O3 — CID 71469156

IUPAC4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C(O)(C3CCC(C(=O)O)CC3)C3CC3)nc2)c1
InChIInChI=1S/C28H29F3N4O3/c1-16-12-22(34-25(13-16)35-24-14-21(10-11-32-24)28(29,30)31)18-4-9-23(33-15-18)27(38,20-7-8-20)19-5-2-17(3-6-19)26(36)37/h4,9-15,17,19-20,38H,2-3,5-8H2,1H3,(H,36,37)(H,32,34,35)
InChIKeyMZVJTWTZIYQKDP-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.10
Rot. Bonds7

About 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71469156) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID71469156
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C(O)(C3CCC(C(=O)O)CC3)C3CC3)nc2)c1
InChIInChI=1S/C28H29F3N4O3/c1-16-12-22(34-25(13-16)35-24-14-21(10-11-32-24)28(29,30)31)18-4-9-23(33-15-18)27(38,20-7-8-20)19-5-2-17(3-6-19)26(36)37/h4,9-15,17,19-20,38H,2-3,5-8H2,1H3,(H,36,37)(H,32,34,35)
InChIKeyMZVJTWTZIYQKDP-UHFFFAOYSA-N
XLogP6.10
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 71469156) is 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C(O)(C3CCC(C(=O)O)CC3)C3CC3)nc2)c1.
What is the InChIKey of 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MZVJTWTZIYQKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-16-12-22(34-25(13-16)35-24-14-21(10-11-32-24)28(29,30)31)18-4-9-23(33-15-18)27(38,20-7-8-20)19-5-2-17(3-6-19)26(36)37/h4,9-15,17,19-20,38H,2-3,5-8H2,1H3,(H,36,37)(H,32,34,35).
What are the key properties of 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 526.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71469156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).