N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H30F3N9O — CID 70902999

IUPACN-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CCN(C(C)C)CC3)c2)nn1
InChIInChI=1S/C28H30F3N9O/c1-17(2)39-8-5-21(6-9-39)35-22-10-19(13-32-14-22)25-16-40(38-37-25)26-12-23(15-34-18(26)3)36-27(41)24-11-20(4-7-33-24)28(29,30)31/h4,7,10-17,21,35H,5-6,8-9H2,1-3H3,(H,36,41)
InChIKeyOLEJLOTXUGDIMQ-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.98
Rot. Bonds7

About N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70902999) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70902999
Molecular FormulaC28H30F3N9O
Molecular Weight565.60 g/mol
Exact Mass565.25
IUPAC NameN-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CCN(C(C)C)CC3)c2)nn1
InChIInChI=1S/C28H30F3N9O/c1-17(2)39-8-5-21(6-9-39)35-22-10-19(13-32-14-22)25-16-40(38-37-25)26-12-23(15-34-18(26)3)36-27(41)24-11-20(4-7-33-24)28(29,30)31/h4,7,10-17,21,35H,5-6,8-9H2,1-3H3,(H,36,41)
InChIKeyOLEJLOTXUGDIMQ-UHFFFAOYSA-N
XLogP4.98
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70902999) is N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-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(NC3CCN(C(C)C)CC3)c2)nn1.
What is the InChIKey of N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OLEJLOTXUGDIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-17(2)39-8-5-21(6-9-39)35-22-10-19(13-32-14-22)25-16-40(38-37-25)26-12-23(15-34-18(26)3)36-27(41)24-11-20(4-7-33-24)28(29,30)31/h4,7,10-17,21,35H,5-6,8-9H2,1-3H3,(H,36,41).
What are the key properties of N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[4-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70902999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).