1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C24H29FN8O4 — CID 118640741

IUPAC1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CCOCC4)ccn3)nn2)nn1
InChIInChI=1S/C24H29FN8O4/c1-26-24(35)21-15-33(32-30-21)14-16(25)2-3-17-4-5-22(31-29-17)28-23(34)13-18-12-20(6-9-27-18)37-19-7-10-36-11-8-19/h4-6,9,12,15-16,19H,2-3,7-8,10-11,13-14H2,1H3,(H,26,35)(H,28,31,34)/t16-/m1/s1
InChIKeyRJEYIBRTRHXITQ-MRXNPFEDSA-N
MW512.55 g/mol
LogP1.53
Rot. Bonds11

About 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640741) has the molecular formula C24H29FN8O4 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640741
Molecular FormulaC24H29FN8O4
Molecular Weight512.55 g/mol
Exact Mass512.23
IUPAC Name1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CCOCC4)ccn3)nn2)nn1
InChIInChI=1S/C24H29FN8O4/c1-26-24(35)21-15-33(32-30-21)14-16(25)2-3-17-4-5-22(31-29-17)28-23(34)13-18-12-20(6-9-27-18)37-19-7-10-36-11-8-19/h4-6,9,12,15-16,19H,2-3,7-8,10-11,13-14H2,1H3,(H,26,35)(H,28,31,34)/t16-/m1/s1
InChIKeyRJEYIBRTRHXITQ-MRXNPFEDSA-N
XLogP1.53
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640741) is 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CCOCC4)ccn3)nn2)nn1.
What is the InChIKey of 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is RJEYIBRTRHXITQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29FN8O4/c1-26-24(35)21-15-33(32-30-21)14-16(25)2-3-17-4-5-22(31-29-17)28-23(34)13-18-12-20(6-9-27-18)37-19-7-10-36-11-8-19/h4-6,9,12,15-16,19H,2-3,7-8,10-11,13-14H2,1H3,(H,26,35)(H,28,31,34)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-fluoro-4-[6-[[2-[4-(oxan-4-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).