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

C26H27F3N4O2 — CID 71003400

IUPAC4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(F)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C26H27F3N4O2/c1-15-11-20(32-23(12-15)33-22-13-17(24(27)28)9-10-30-22)18-5-8-21(31-14-18)26(2,29)19-6-3-16(4-7-19)25(34)35/h5,8-14,16,19,24H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyPQFCGSGWXAKDJY-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.60
Rot. Bonds7

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

4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid (PubChem CID 71003400) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
PubChem CID71003400
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(F)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C26H27F3N4O2/c1-15-11-20(32-23(12-15)33-22-13-17(24(27)28)9-10-30-22)18-5-8-21(31-14-18)26(2,29)19-6-3-16(4-7-19)25(34)35/h5,8-14,16,19,24H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyPQFCGSGWXAKDJY-UHFFFAOYSA-N
XLogP6.60
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid (CID 71003400) is 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(F)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PQFCGSGWXAKDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-15-11-20(32-23(12-15)33-22-13-17(24(27)28)9-10-30-22)18-5-8-21(31-14-18)26(2,29)19-6-3-16(4-7-19)25(34)35/h5,8-14,16,19,24H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid has a molecular weight of 484.52 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71003400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).