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

C26H25F3N8O2 — CID 72550059

IUPACN-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(CO)nn1
InChIInChI=1S/C26H25F3N8O2/c1-14-10-36(12-19(30)25(14)37-11-15(13-38)34-35-37)22-7-8-31-9-21(22)33-26(39)20-6-5-18(29)24(32-20)23-16(27)3-2-4-17(23)28/h2-9,11,14,19,25,38H,10,12-13,30H2,1H3,(H,33,39)/t14-,19+,25-/m0/s1
InChIKeyKGZCVPZUCOCCCQ-FSKGLPCWSA-N
MW538.53 g/mol
LogP2.92
Rot. Bonds6

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

N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72550059) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72550059
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC NameN-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(CO)nn1
InChIInChI=1S/C26H25F3N8O2/c1-14-10-36(12-19(30)25(14)37-11-15(13-38)34-35-37)22-7-8-31-9-21(22)33-26(39)20-6-5-18(29)24(32-20)23-16(27)3-2-4-17(23)28/h2-9,11,14,19,25,38H,10,12-13,30H2,1H3,(H,33,39)/t14-,19+,25-/m0/s1
InChIKeyKGZCVPZUCOCCCQ-FSKGLPCWSA-N
XLogP2.92
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72550059) is N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(CO)nn1.
What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is KGZCVPZUCOCCCQ-FSKGLPCWSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-14-10-36(12-19(30)25(14)37-11-15(13-38)34-35-37)22-7-8-31-9-21(22)33-26(39)20-6-5-18(29)24(32-20)23-16(27)3-2-4-17(23)28/h2-9,11,14,19,25,38H,10,12-13,30H2,1H3,(H,33,39)/t14-,19+,25-/m0/s1.
What are the key properties of N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5S)-3-amino-4-[4-(hydroxymethyl)triazol-1-yl]-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72550059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).