N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

C26H31F2N7O3 — CID 59722706

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESCC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C26H31F2N7O3/c1-26(2,38)24-33-31-22-20(7-6-16(14-35(22)24)17-4-3-5-19(27)21(17)28)30-25(37)34-12-9-15(10-13-34)18-8-11-29-32-23(18)36/h3-5,8,11,15-16,20,38H,6-7,9-10,12-14H2,1-2H3,(H,30,37)(H,32,36)/t16-,20-/m1/s1
InChIKeyRUINRECUYMUTHI-OXQOHEQNSA-N
MW527.58 g/mol
LogP3.07
Rot. Bonds4

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (PubChem CID 59722706) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
PubChem CID59722706
Molecular FormulaC26H31F2N7O3
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESCC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C26H31F2N7O3/c1-26(2,38)24-33-31-22-20(7-6-16(14-35(22)24)17-4-3-5-19(27)21(17)28)30-25(37)34-12-9-15(10-13-34)18-8-11-29-32-23(18)36/h3-5,8,11,15-16,20,38H,6-7,9-10,12-14H2,1-2H3,(H,30,37)(H,32,36)/t16-,20-/m1/s1
InChIKeyRUINRECUYMUTHI-OXQOHEQNSA-N
XLogP3.07
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (CID 59722706) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is CC(C)(O)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(c2ccn[nH]c2=O)CC1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The InChIKey is RUINRECUYMUTHI-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-26(2,38)24-33-31-22-20(7-6-16(14-35(22)24)17-4-3-5-19(27)21(17)28)30-25(37)34-12-9-15(10-13-34)18-8-11-29-32-23(18)36/h3-5,8,11,15-16,20,38H,6-7,9-10,12-14H2,1-2H3,(H,30,37)(H,32,36)/t16-,20-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).