3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide

C27H31F2N5O2 — CID 137143835

IUPAC3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide
SMILESCCCC1CC(N)CC(c2ccncc2NC(=O)c2nc(-c3c(O)cc(C)cc3F)c(F)cc2N)C1
InChIInChI=1S/C27H31F2N5O2/c1-3-4-15-9-16(11-17(30)10-15)18-5-6-32-13-22(18)33-27(36)26-21(31)12-20(29)25(34-26)24-19(28)7-14(2)8-23(24)35/h5-8,12-13,15-17,35H,3-4,9-11,30-31H2,1-2H3,(H,33,36)
InChIKeyOBTMZKNZUNORAB-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.28
Rot. Bonds6

About 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide

3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide (PubChem CID 137143835) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide
PubChem CID137143835
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Name3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide
SMILESCCCC1CC(N)CC(c2ccncc2NC(=O)c2nc(-c3c(O)cc(C)cc3F)c(F)cc2N)C1
InChIInChI=1S/C27H31F2N5O2/c1-3-4-15-9-16(11-17(30)10-15)18-5-6-32-13-22(18)33-27(36)26-21(31)12-20(29)25(34-26)24-19(28)7-14(2)8-23(24)35/h5-8,12-13,15-17,35H,3-4,9-11,30-31H2,1-2H3,(H,33,36)
InChIKeyOBTMZKNZUNORAB-UHFFFAOYSA-N
XLogP5.28
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide (CID 137143835) is 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide is CCCC1CC(N)CC(c2ccncc2NC(=O)c2nc(-c3c(O)cc(C)cc3F)c(F)cc2N)C1.
What is the InChIKey of 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide?
The InChIKey is OBTMZKNZUNORAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-3-4-15-9-16(11-17(30)10-15)18-5-6-32-13-22(18)33-27(36)26-21(31)12-20(29)25(34-26)24-19(28)7-14(2)8-23(24)35/h5-8,12-13,15-17,35H,3-4,9-11,30-31H2,1-2H3,(H,33,36).
What are the key properties of 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide?
3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(3-amino-5-propylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-hydroxy-4-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 137143835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).