N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide

C26H25F3N4O2 — CID 70655129

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc4c(c3F)OCC4)n2)C1
InChIInChI=1S/C26H25F3N4O2/c1-13-8-15(10-16(30)9-13)17-4-6-31-12-21(17)33-26(34)20-3-2-18(27)24(32-20)22-19(28)11-14-5-7-35-25(14)23(22)29/h2-4,6,11-13,15-16H,5,7-10,30H2,1H3,(H,33,34)/t13-,15+,16-/m0/s1
InChIKeyIPRBFSOUMJPHBF-IMJJTQAJSA-N
MW482.51 g/mol
LogP4.98
Rot. Bonds4

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide (PubChem CID 70655129) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide
PubChem CID70655129
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc4c(c3F)OCC4)n2)C1
InChIInChI=1S/C26H25F3N4O2/c1-13-8-15(10-16(30)9-13)17-4-6-31-12-21(17)33-26(34)20-3-2-18(27)24(32-20)22-19(28)11-14-5-7-35-25(14)23(22)29/h2-4,6,11-13,15-16H,5,7-10,30H2,1H3,(H,33,34)/t13-,15+,16-/m0/s1
InChIKeyIPRBFSOUMJPHBF-IMJJTQAJSA-N
XLogP4.98
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide (CID 70655129) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc4c(c3F)OCC4)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide?
The InChIKey is IPRBFSOUMJPHBF-IMJJTQAJSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-13-8-15(10-16(30)9-13)17-4-6-31-12-21(17)33-26(34)20-3-2-18(27)24(32-20)22-19(28)11-14-5-7-35-25(14)23(22)29/h2-4,6,11-13,15-16H,5,7-10,30H2,1H3,(H,33,34)/t13-,15+,16-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(5,7-difluoro-2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).