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

C29H30F3N7O2 — CID 91937609

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C29H30F3N7O2/c1-3-41-15-17-11-21(31)26(22(32)12-17)27-20(30)4-5-24(36-27)29(40)37-25-14-34-7-6-19(25)18-10-16(2)28(23(33)13-18)39-9-8-35-38-39/h4-9,11-12,14,16,18,23,28H,3,10,13,15,33H2,1-2H3,(H,37,40)/t16-,18+,23+,28-/m0/s1
InChIKeyUXHFURUISHIEFX-FMWNPVSESA-N
MW565.60 g/mol
LogP5.02
Rot. Bonds8

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937609) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID91937609
Molecular FormulaC29H30F3N7O2
Molecular Weight565.60 g/mol
Exact Mass565.24
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C29H30F3N7O2/c1-3-41-15-17-11-21(31)26(22(32)12-17)27-20(30)4-5-24(36-27)29(40)37-25-14-34-7-6-19(25)18-10-16(2)28(23(33)13-18)39-9-8-35-38-39/h4-9,11-12,14,16,18,23,28H,3,10,13,15,33H2,1-2H3,(H,37,40)/t16-,18+,23+,28-/m0/s1
InChIKeyUXHFURUISHIEFX-FMWNPVSESA-N
XLogP5.02
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 91937609) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is UXHFURUISHIEFX-FMWNPVSESA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-3-41-15-17-11-21(31)26(22(32)12-17)27-20(30)4-5-24(36-27)29(40)37-25-14-34-7-6-19(25)18-10-16(2)28(23(33)13-18)39-9-8-35-38-39/h4-9,11-12,14,16,18,23,28H,3,10,13,15,33H2,1-2H3,(H,37,40)/t16-,18+,23+,28-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).