1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide

C24H30FN7O3 — CID 69186726

IUPAC1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC(C)(C)CO)nn1
InChIInChI=1S/C24H30FN7O3/c1-16-22(32-13-21(29-30-32)23(34)27-14-24(2,3)15-33)11-19(12-26-16)28-18-8-17(25)9-20(10-18)31-4-6-35-7-5-31/h8-13,28,33H,4-7,14-15H2,1-3H3,(H,27,34)
InChIKeyOBTCLBAZKVUFSV-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.44
Rot. Bonds8

About 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 69186726) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide
PubChem CID69186726
Molecular FormulaC24H30FN7O3
Molecular Weight483.55 g/mol
Exact Mass483.24
IUPAC Name1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC(C)(C)CO)nn1
InChIInChI=1S/C24H30FN7O3/c1-16-22(32-13-21(29-30-32)23(34)27-14-24(2,3)15-33)11-19(12-26-16)28-18-8-17(25)9-20(10-18)31-4-6-35-7-5-31/h8-13,28,33H,4-7,14-15H2,1-3H3,(H,27,34)
InChIKeyOBTCLBAZKVUFSV-UHFFFAOYSA-N
XLogP2.44
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide (CID 69186726) is 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide is Cc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC(C)(C)CO)nn1.
What is the InChIKey of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide?
The InChIKey is OBTCLBAZKVUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3/c1-16-22(32-13-21(29-30-32)23(34)27-14-24(2,3)15-33)11-19(12-26-16)28-18-8-17(25)9-20(10-18)31-4-6-35-7-5-31/h8-13,28,33H,4-7,14-15H2,1-3H3,(H,27,34).
What are the key properties of 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide?
1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]-N-(3-hydroxy-2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 69186726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).