N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide

C21H18F4N8O — CID 90383488

IUPACN-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCn1ncc(-c2cccc(C(F)(F)F)n2)c1C(=O)Nc1ccn2nc(N3CC[C@H](F)C3)nc2c1
InChIInChI=1S/C21H18F4N8O/c1-31-18(14(10-26-31)15-3-2-4-16(28-15)21(23,24)25)19(34)27-13-6-8-33-17(9-13)29-20(30-33)32-7-5-12(22)11-32/h2-4,6,8-10,12H,5,7,11H2,1H3,(H,27,34)/t12-/m0/s1
InChIKeySKMBQDYTHUTUOM-LBPRGKRZSA-N
MW474.42 g/mol
LogP3.34
Rot. Bonds4

About N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide

N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 90383488) has the molecular formula C21H18F4N8O and a molecular weight of 474.42 g/mol. Its IUPAC name is N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID90383488
Molecular FormulaC21H18F4N8O
Molecular Weight474.42 g/mol
Exact Mass474.15
IUPAC NameN-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCn1ncc(-c2cccc(C(F)(F)F)n2)c1C(=O)Nc1ccn2nc(N3CC[C@H](F)C3)nc2c1
InChIInChI=1S/C21H18F4N8O/c1-31-18(14(10-26-31)15-3-2-4-16(28-15)21(23,24)25)19(34)27-13-6-8-33-17(9-13)29-20(30-33)32-7-5-12(22)11-32/h2-4,6,8-10,12H,5,7,11H2,1H3,(H,27,34)/t12-/m0/s1
InChIKeySKMBQDYTHUTUOM-LBPRGKRZSA-N
XLogP3.34
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 90383488) is N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide is Cn1ncc(-c2cccc(C(F)(F)F)n2)c1C(=O)Nc1ccn2nc(N3CC[C@H](F)C3)nc2c1.
What is the InChIKey of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is SKMBQDYTHUTUOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F4N8O/c1-31-18(14(10-26-31)15-3-2-4-16(28-15)21(23,24)25)19(34)27-13-6-8-33-17(9-13)29-20(30-33)32-7-5-12(22)11-32/h2-4,6,8-10,12H,5,7,11H2,1H3,(H,27,34)/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide?
N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-fluoropyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 90383488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).