N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide

C23H30FN5O2 — CID 46179191

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C23H30FN5O2/c1-14-12-29(13-17(25)22(14)30)20-9-10-26-11-19(20)28-23(31)18-8-7-16(24)21(27-18)15-5-3-2-4-6-15/h7-11,14-15,17,22,30H,2-6,12-13,25H2,1H3,(H,28,31)/t14-,17+,22+/m0/s1
InChIKeyKDKNXCUSRALRIT-WTBBCNCBSA-N
MW427.52 g/mol
LogP3.06
Rot. Bonds4

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide (PubChem CID 46179191) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide
PubChem CID46179191
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C23H30FN5O2/c1-14-12-29(13-17(25)22(14)30)20-9-10-26-11-19(20)28-23(31)18-8-7-16(24)21(27-18)15-5-3-2-4-6-15/h7-11,14-15,17,22,30H,2-6,12-13,25H2,1H3,(H,28,31)/t14-,17+,22+/m0/s1
InChIKeyKDKNXCUSRALRIT-WTBBCNCBSA-N
XLogP3.06
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide (CID 46179191) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide?
The InChIKey is KDKNXCUSRALRIT-WTBBCNCBSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-14-12-29(13-17(25)22(14)30)20-9-10-26-11-19(20)28-23(31)18-8-7-16(24)21(27-18)15-5-3-2-4-6-15/h7-11,14-15,17,22,30H,2-6,12-13,25H2,1H3,(H,28,31)/t14-,17+,22+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-cyclohexyl-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 46179191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).