4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C29H35FN4O3 — CID 119098898

IUPAC4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)c(F)cn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C29H35FN4O3/c1-17-12-23(33-26(13-17)34-25-14-21(28(2,3)4)22(30)16-32-25)19-8-11-24(31-15-19)29(5,37)20-9-6-18(7-10-20)27(35)36/h8,11-16,18,20,37H,6-7,9-10H2,1-5H3,(H,35,36)(H,32,33,34)
InChIKeyFVNGTYPYKNLMGM-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.13
Rot. Bonds6

About 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 119098898) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID119098898
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)C)c(F)cn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C29H35FN4O3/c1-17-12-23(33-26(13-17)34-25-14-21(28(2,3)4)22(30)16-32-25)19-8-11-24(31-15-19)29(5,37)20-9-6-18(7-10-20)27(35)36/h8,11-16,18,20,37H,6-7,9-10H2,1-5H3,(H,35,36)(H,32,33,34)
InChIKeyFVNGTYPYKNLMGM-UHFFFAOYSA-N
XLogP6.13
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.13
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-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 119098898) is 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(C)(C)C)c(F)cn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FVNGTYPYKNLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-17-12-23(33-26(13-17)34-25-14-21(28(2,3)4)22(30)16-32-25)19-8-11-24(31-15-19)29(5,37)20-9-6-18(7-10-20)27(35)36/h8,11-16,18,20,37H,6-7,9-10H2,1-5H3,(H,35,36)(H,32,33,34).
What are the key properties of 4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[6-[(4-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 506.62 g/mol, XLogP of 6.13, 6 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-tert-butyl-5-fluoro-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).