N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C21H20F3N7O3 — CID 134263672

IUPACN-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccccc1NC(=O)c1ccc2cnc(N[C@@H]3CCCNC3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N7O.C2HF3O2/c20-10-13-4-1-2-6-16(13)24-18(27)17-8-7-15-12-22-19(25-26(15)17)23-14-5-3-9-21-11-14;3-2(4,5)1(6)7/h1-2,4,6-8,12,14,21H,3,5,9,11H2,(H,23,25)(H,24,27);(H,6,7)/t14-;/m1./s1
InChIKeyFBAYFRDUGMGFGR-PFEQFJNWSA-N
MW475.43 g/mol
LogP2.65
Rot. Bonds4

About N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263672) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263672
Molecular FormulaC21H20F3N7O3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC NameN-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccccc1NC(=O)c1ccc2cnc(N[C@@H]3CCCNC3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N7O.C2HF3O2/c20-10-13-4-1-2-6-16(13)24-18(27)17-8-7-15-12-22-19(25-26(15)17)23-14-5-3-9-21-11-14;3-2(4,5)1(6)7/h1-2,4,6-8,12,14,21H,3,5,9,11H2,(H,23,25)(H,24,27);(H,6,7)/t14-;/m1./s1
InChIKeyFBAYFRDUGMGFGR-PFEQFJNWSA-N
XLogP2.65
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515102
2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263755
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
N-(2-cyanophenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516555
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
2-(2-aminopiperidin-1-yl)-N-(2-cyanophenyl)pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 146271679
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
N-(2-cyanophenyl)-2-(methylamino)pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 146274100
4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 172726337
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262615

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263672) is N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccccc1NC(=O)c1ccc2cnc(N[C@@H]3CCCNC3)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FBAYFRDUGMGFGR-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H19N7O.C2HF3O2/c20-10-13-4-1-2-6-16(13)24-18(27)17-8-7-15-12-22-19(25-26(15)17)23-14-5-3-9-21-11-14;3-2(4,5)1(6)7/h1-2,4,6-8,12,14,21H,3,5,9,11H2,(H,23,25)(H,24,27);(H,6,7)/t14-;/m1./s1.
What are the key properties of N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).