N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide

C23H21F3N4O2 — CID 46178613

IUPACN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C23H21F3N4O2/c24-15-5-7-19(31)21(26)20(15)22-16(25)4-6-17(29-22)23(32)30-18-11-28-9-8-14(18)12-2-1-3-13(27)10-12/h4-9,11-13,31H,1-3,10,27H2,(H,30,32)/t12-,13+/m1/s1
InChIKeyHQZZLYFXAGRMNB-OLZOCXBDSA-N
MW442.44 g/mol
LogP4.50
Rot. Bonds4

About N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 46178613) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID46178613
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC NameN-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESN[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1
InChIInChI=1S/C23H21F3N4O2/c24-15-5-7-19(31)21(26)20(15)22-16(25)4-6-17(29-22)23(32)30-18-11-28-9-8-14(18)12-2-1-3-13(27)10-12/h4-9,11-13,31H,1-3,10,27H2,(H,30,32)/t12-,13+/m1/s1
InChIKeyHQZZLYFXAGRMNB-OLZOCXBDSA-N
XLogP4.50
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide (CID 46178613) is N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide is N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is HQZZLYFXAGRMNB-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-15-5-7-19(31)21(26)20(15)22-16(25)4-6-17(29-22)23(32)30-18-11-28-9-8-14(18)12-2-1-3-13(27)10-12/h4-9,11-13,31H,1-3,10,27H2,(H,30,32)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 46178613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).