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

C26H28F2N4O3 — CID 90124113

IUPAC4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C[C@@H](O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C26H28F2N4O3/c1-15-10-21(31-24(11-15)32-23-12-18(25(27)28)8-9-29-23)19-6-7-20(30-14-19)13-22(33)16-2-4-17(5-3-16)26(34)35/h6-12,14,16-17,22,25,33H,2-5,13H2,1H3,(H,34,35)(H,29,31,32)/t16?,17?,22-/m1/s1
InChIKeyULUDNMFGAPVXAZ-CNXQINBVSA-N
MW482.53 g/mol
LogP5.32
Rot. Bonds8

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

4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 90124113) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID90124113
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C[C@@H](O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C26H28F2N4O3/c1-15-10-21(31-24(11-15)32-23-12-18(25(27)28)8-9-29-23)19-6-7-20(30-14-19)13-22(33)16-2-4-17(5-3-16)26(34)35/h6-12,14,16-17,22,25,33H,2-5,13H2,1H3,(H,34,35)(H,29,31,32)/t16?,17?,22-/m1/s1
InChIKeyULUDNMFGAPVXAZ-CNXQINBVSA-N
XLogP5.32
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 90124113) is 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C[C@@H](O)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ULUDNMFGAPVXAZ-CNXQINBVSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-15-10-21(31-24(11-15)32-23-12-18(25(27)28)8-9-29-23)19-6-7-20(30-14-19)13-22(33)16-2-4-17(5-3-16)26(34)35/h6-12,14,16-17,22,25,33H,2-5,13H2,1H3,(H,34,35)(H,29,31,32)/t16?,17?,22-/m1/s1.
What are the key properties of 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90124113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).