N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C17H19F3N8O — CID 122196170

IUPACN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N8O/c1-27-9-12(14(25-27)17(18,19)20)24-15(29)13-5-4-11-8-22-16(26-28(11)13)23-10-3-2-6-21-7-10/h4-5,8-10,21H,2-3,6-7H2,1H3,(H,23,26)(H,24,29)/t10-/m1/s1
InChIKeyOJJDIBJZWJJAKR-SNVBAGLBSA-N
MW408.39 g/mol
LogP1.90
Rot. Bonds4

About N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122196170) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122196170
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC NameN-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N8O/c1-27-9-12(14(25-27)17(18,19)20)24-15(29)13-5-4-11-8-22-16(26-28(11)13)23-10-3-2-6-21-7-10/h4-5,8-10,21H,2-3,6-7H2,1H3,(H,23,26)(H,24,29)/t10-/m1/s1
InChIKeyOJJDIBJZWJJAKR-SNVBAGLBSA-N
XLogP1.90
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122196170) is N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1.
What is the InChIKey of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is OJJDIBJZWJJAKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-27-9-12(14(25-27)17(18,19)20)24-15(29)13-5-4-11-8-22-16(26-28(11)13)23-10-3-2-6-21-7-10/h4-5,8-10,21H,2-3,6-7H2,1H3,(H,23,26)(H,24,29)/t10-/m1/s1.
What are the key properties of N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122196170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).