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

C23H26FN7O2 — CID 69185668

IUPACN-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC2CC2)nn1
InChIInChI=1S/C23H26FN7O2/c1-15-22(31-14-21(28-29-31)23(32)26-12-16-2-3-16)11-19(13-25-15)27-18-8-17(24)9-20(10-18)30-4-6-33-7-5-30/h8-11,13-14,16,27H,2-7,12H2,1H3,(H,26,32)
InChIKeyHNWZYYKSGRETFY-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.83
Rot. Bonds7

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

N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide (PubChem CID 69185668) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
PubChem CID69185668
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC NameN-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
SMILESCc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC2CC2)nn1
InChIInChI=1S/C23H26FN7O2/c1-15-22(31-14-21(28-29-31)23(32)26-12-16-2-3-16)11-19(13-25-15)27-18-8-17(24)9-20(10-18)30-4-6-33-7-5-30/h8-11,13-14,16,27H,2-7,12H2,1H3,(H,26,32)
InChIKeyHNWZYYKSGRETFY-UHFFFAOYSA-N
XLogP2.83
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide (CID 69185668) is N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide is Cc1ncc(Nc2cc(F)cc(N3CCOCC3)c2)cc1-n1cc(C(=O)NCC2CC2)nn1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?
The InChIKey is HNWZYYKSGRETFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-15-22(31-14-21(28-29-31)23(32)26-12-16-2-3-16)11-19(13-25-15)27-18-8-17(24)9-20(10-18)30-4-6-33-7-5-30/h8-11,13-14,16,27H,2-7,12H2,1H3,(H,26,32).
What are the key properties of N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?
N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 69185668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).