N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

C24H26F3N7O2 — CID 165129767

IUPACN-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILESC[C@H]1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)CCN1C1COC1
InChIInChI=1S/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/t15-/m0/s1
InChIKeyVTYLNQMEAHCYTE-HNNXBMFYSA-N
MW501.51 g/mol
LogP3.06
Rot. Bonds5

About N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 165129767) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
PubChem CID165129767
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC NameN-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILESC[C@H]1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)CCN1C1COC1
InChIInChI=1S/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/t15-/m0/s1
InChIKeyVTYLNQMEAHCYTE-HNNXBMFYSA-N
XLogP3.06
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (CID 165129767) is N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is C[C@H]1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)CCN1C1COC1.
What is the InChIKey of N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
The InChIKey is VTYLNQMEAHCYTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-15-11-33(6-7-34(15)17-13-36-14-17)22-8-21(18(10-28-22)24(25,26)27)31-23(35)20-5-3-4-19(30-20)16-9-29-32(2)12-16/h3-5,8-10,12,15,17H,6-7,11,13-14H2,1-2H3,(H,28,31,35)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 165129767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).