N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C30H32F3N9O — CID 70903032

IUPACN-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC4(CCN(C)CC4)CC3)c2)nn1
InChIInChI=1S/C30H32F3N9O/c1-20-27(15-23(17-36-20)37-28(43)25-14-22(3-8-35-25)30(31,32)33)42-19-26(38-39-42)21-13-24(18-34-16-21)41-11-6-29(7-12-41)4-9-40(2)10-5-29/h3,8,13-19H,4-7,9-12H2,1-2H3,(H,37,43)
InChIKeyKRZNTAFFENQQOS-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.01
Rot. Bonds5

About N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70903032) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70903032
Molecular FormulaC30H32F3N9O
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC NameN-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC4(CCN(C)CC4)CC3)c2)nn1
InChIInChI=1S/C30H32F3N9O/c1-20-27(15-23(17-36-20)37-28(43)25-14-22(3-8-35-25)30(31,32)33)42-19-26(38-39-42)21-13-24(18-34-16-21)41-11-6-29(7-12-41)4-9-40(2)10-5-29/h3,8,13-19H,4-7,9-12H2,1-2H3,(H,37,43)
InChIKeyKRZNTAFFENQQOS-UHFFFAOYSA-N
XLogP5.01
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70903032) is N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC4(CCN(C)CC4)CC3)c2)nn1.
What is the InChIKey of N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KRZNTAFFENQQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-20-27(15-23(17-36-20)37-28(43)25-14-22(3-8-35-25)30(31,32)33)42-19-26(38-39-42)21-13-24(18-34-16-21)41-11-6-29(7-12-41)4-9-40(2)10-5-29/h3,8,13-19H,4-7,9-12H2,1-2H3,(H,37,43).
What are the key properties of N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 591.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70903032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).