4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C28H32F2N4O4 — CID 90372935

IUPAC4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(O)c1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C28H32F2N4O4/c1-27(2,37)20-13-21(33-24(14-20)34-23-12-17(25(29)30)10-11-31-23)18-6-9-22(32-15-18)28(3,38)19-7-4-16(5-8-19)26(35)36/h6,9-16,19,25,37-38H,4-5,7-8H2,1-3H3,(H,35,36)(H,31,33,34)
InChIKeyIYYOIRXLQPJDMP-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.55
Rot. Bonds8

About 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 90372935) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID90372935
Molecular FormulaC28H32F2N4O4
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Name4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(O)c1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C28H32F2N4O4/c1-27(2,37)20-13-21(33-24(14-20)34-23-12-17(25(29)30)10-11-31-23)18-6-9-22(32-15-18)28(3,38)19-7-4-16(5-8-19)26(35)36/h6,9-16,19,25,37-38H,4-5,7-8H2,1-3H3,(H,35,36)(H,31,33,34)
InChIKeyIYYOIRXLQPJDMP-UHFFFAOYSA-N
XLogP5.55
TPSA128.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 90372935) is 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is CC(C)(O)c1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is IYYOIRXLQPJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-27(2,37)20-13-21(33-24(14-20)34-23-12-17(25(29)30)10-11-31-23)18-6-9-22(32-15-18)28(3,38)19-7-4-16(5-8-19)26(35)36/h6,9-16,19,25,37-38H,4-5,7-8H2,1-3H3,(H,35,36)(H,31,33,34).
What are the key properties of 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 526.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90372935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).