4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C26H27BrF2N4O3 — CID 71003584

IUPAC4-[1-[5-[3-bromo-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)(O)C3CCC(C(=O)O)CC3)nc2)c1Br
InChIInChI=1S/C26H27BrF2N4O3/c1-14-11-21(32-20-12-16(24(28)29)9-10-30-20)33-23(22(14)27)17-5-8-19(31-13-17)26(2,36)18-6-3-15(4-7-18)25(34)35/h5,8-13,15,18,24,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyZRJNUGIVUYMACP-UHFFFAOYSA-N
MW561.43 g/mol
LogP6.39
Rot. Bonds7

About 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 71003584) has the molecular formula C26H27BrF2N4O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID71003584
Molecular FormulaC26H27BrF2N4O3
Molecular Weight561.43 g/mol
Exact Mass560.12
IUPAC Name4-[1-[5-[3-bromo-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)(O)C3CCC(C(=O)O)CC3)nc2)c1Br
InChIInChI=1S/C26H27BrF2N4O3/c1-14-11-21(32-20-12-16(24(28)29)9-10-30-20)33-23(22(14)27)17-5-8-19(31-13-17)26(2,36)18-6-3-15(4-7-18)25(34)35/h5,8-13,15,18,24,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyZRJNUGIVUYMACP-UHFFFAOYSA-N
XLogP6.39
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 71003584) is 4-[1-[5-[3-bromo-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-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[3-bromo-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)(O)C3CCC(C(=O)O)CC3)nc2)c1Br.
What is the InChIKey of 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRJNUGIVUYMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O3/c1-14-11-21(32-20-12-16(24(28)29)9-10-30-20)33-23(22(14)27)17-5-8-19(31-13-17)26(2,36)18-6-3-15(4-7-18)25(34)35/h5,8-13,15,18,24,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 561.43 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[3-bromo-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71003584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).