N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide

C18H17ClF3N5O — CID 118084858

IUPACN-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCc1cc2c(Cl)nc(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C18H17ClF3N5O/c1-9-5-12-14(19)25-15(26-27(12)8-9)10-7-23-13(6-11(10)18(20,21)22)24-16(28)17(2,3)4/h5-8H,1-4H3,(H,23,24,28)
InChIKeySFOTXTUMZFWVRN-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.76
Rot. Bonds2

About N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide

N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 118084858) has the molecular formula C18H17ClF3N5O and a molecular weight of 411.82 g/mol. Its IUPAC name is N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID118084858
Molecular FormulaC18H17ClF3N5O
Molecular Weight411.82 g/mol
Exact Mass411.11
IUPAC NameN-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCc1cc2c(Cl)nc(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C18H17ClF3N5O/c1-9-5-12-14(19)25-15(26-27(12)8-9)10-7-23-13(6-11(10)18(20,21)22)24-16(28)17(2,3)4/h5-8H,1-4H3,(H,23,24,28)
InChIKeySFOTXTUMZFWVRN-UHFFFAOYSA-N
XLogP4.76
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide (CID 118084858) is N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide is Cc1cc2c(Cl)nc(-c3cnc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1.
What is the InChIKey of N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is SFOTXTUMZFWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O/c1-9-5-12-14(19)25-15(26-27(12)8-9)10-7-23-13(6-11(10)18(20,21)22)24-16(28)17(2,3)4/h5-8H,1-4H3,(H,23,24,28).
What are the key properties of N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide?
N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 411.82 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118084858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).