1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

C23H24FN9O2S — CID 118653252

IUPAC1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(C[C@H](F)CCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1
InChIInChI=1S/C23H24FN9O2S/c1-15-7-9-26-18(10-15)12-27-22(35)19-14-33(32-29-19)13-16(24)5-6-21-30-31-23(36-21)28-20(34)11-17-4-2-3-8-25-17/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,27,35)(H,28,31,34)/t16-/m1/s1
InChIKeyYNSICXVNIHITFK-MRXNPFEDSA-N
MW509.57 g/mol
LogP2.31
Rot. Bonds11

About 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide

1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118653252) has the molecular formula C23H24FN9O2S and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118653252
Molecular FormulaC23H24FN9O2S
Molecular Weight509.57 g/mol
Exact Mass509.18
IUPAC Name1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(C[C@H](F)CCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1
InChIInChI=1S/C23H24FN9O2S/c1-15-7-9-26-18(10-15)12-27-22(35)19-14-33(32-29-19)13-16(24)5-6-21-30-31-23(36-21)28-20(34)11-17-4-2-3-8-25-17/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,27,35)(H,28,31,34)/t16-/m1/s1
InChIKeyYNSICXVNIHITFK-MRXNPFEDSA-N
XLogP2.31
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 118653252) is 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccnc(CNC(=O)c2cn(C[C@H](F)CCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1.
What is the InChIKey of 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is YNSICXVNIHITFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24FN9O2S/c1-15-7-9-26-18(10-15)12-27-22(35)19-14-33(32-29-19)13-16(24)5-6-21-30-31-23(36-21)28-20(34)11-17-4-2-3-8-25-17/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,27,35)(H,28,31,34)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[(2R)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 2.31, 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-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118653252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).