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

C27H30F2N4O3 — CID 119098902

IUPAC4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)C(C)C3)nc2)c1
InChIInChI=1S/C27H30F2N4O3/c1-15-10-21(32-24(11-15)33-23-13-17(25(28)29)8-9-30-23)18-4-7-22(31-14-18)27(3,36)19-5-6-20(26(34)35)16(2)12-19/h4,7-11,13-14,16,19-20,25,36H,5-6,12H2,1-3H3,(H,34,35)(H,30,32,33)
InChIKeyGRWWZMPFGHEMAO-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.87
Rot. Bonds7

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

4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 119098902) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
PubChem CID119098902
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)C(C)C3)nc2)c1
InChIInChI=1S/C27H30F2N4O3/c1-15-10-21(32-24(11-15)33-23-13-17(25(28)29)8-9-30-23)18-4-7-22(31-14-18)27(3,36)19-5-6-20(26(34)35)16(2)12-19/h4,7-11,13-14,16,19-20,25,36H,5-6,12H2,1-3H3,(H,34,35)(H,30,32,33)
InChIKeyGRWWZMPFGHEMAO-UHFFFAOYSA-N
XLogP5.87
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid (CID 119098902) is 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-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-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)C(C)C3)nc2)c1.
What is the InChIKey of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is GRWWZMPFGHEMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-15-10-21(32-24(11-15)33-23-13-17(25(28)29)8-9-30-23)18-4-7-22(31-14-18)27(3,36)19-5-6-20(26(34)35)16(2)12-19/h4,7-11,13-14,16,19-20,25,36H,5-6,12H2,1-3H3,(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-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).