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

C17H17N7OS — CID 122515102

IUPACN-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESN#Cc1cscc1NC(=O)c1ccc2cnc(N[C@@H]3CCCNC3)nn12
InChIInChI=1S/C17H17N7OS/c18-6-11-9-26-10-14(11)22-16(25)15-4-3-13-8-20-17(23-24(13)15)21-12-2-1-5-19-7-12/h3-4,8-10,12,19H,1-2,5,7H2,(H,21,23)(H,22,25)/t12-/m1/s1
InChIKeyKMICQBGCZBQNIT-GFCCVEGCSA-N
MW367.44 g/mol
LogP2.08
Rot. Bonds4

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

N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122515102) has the molecular formula C17H17N7OS and a molecular weight of 367.44 g/mol. Its IUPAC name is N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122515102
Molecular FormulaC17H17N7OS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC NameN-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESN#Cc1cscc1NC(=O)c1ccc2cnc(N[C@@H]3CCCNC3)nn12
InChIInChI=1S/C17H17N7OS/c18-6-11-9-26-10-14(11)22-16(25)15-4-3-13-8-20-17(23-24(13)15)21-12-2-1-5-19-7-12/h3-4,8-10,12,19H,1-2,5,7H2,(H,21,23)(H,22,25)/t12-/m1/s1
InChIKeyKMICQBGCZBQNIT-GFCCVEGCSA-N
XLogP2.08
TPSA107.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515119
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541763
N-(2-cyanophenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516555
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541862
N-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515137
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
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
2-(2-aminopiperidin-1-yl)-N-(2-cyanophenyl)pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 146271679

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122515102) is N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is N#Cc1cscc1NC(=O)c1ccc2cnc(N[C@@H]3CCCNC3)nn12.
What is the InChIKey of N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is KMICQBGCZBQNIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N7OS/c18-6-11-9-26-10-14(11)22-16(25)15-4-3-13-8-20-17(23-24(13)15)21-12-2-1-5-19-7-12/h3-4,8-10,12,19H,1-2,5,7H2,(H,21,23)(H,22,25)/t12-/m1/s1.
What are the key properties of N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 367.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanothiophen-3-yl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122515102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).