N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C20H19F5N6O — CID 140844620

IUPACN-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESN[C@@H]1[C@H](Nc2cccc(NC(=O)c3ccc4cncnn34)c2C(F)(F)F)CCCC1(F)F
InChIInChI=1S/C20H19F5N6O/c21-19(22)8-2-5-14(17(19)26)29-12-3-1-4-13(16(12)20(23,24)25)30-18(32)15-7-6-11-9-27-10-28-31(11)15/h1,3-4,6-7,9-10,14,17,29H,2,5,8,26H2,(H,30,32)/t14-,17-/m1/s1
InChIKeyXAFPIXNUTZDHFC-RHSMWYFYSA-N
MW454.40 g/mol
LogP3.93
Rot. Bonds4

About N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 140844620) has the molecular formula C20H19F5N6O and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID140844620
Molecular FormulaC20H19F5N6O
Molecular Weight454.40 g/mol
Exact Mass454.15
IUPAC NameN-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESN[C@@H]1[C@H](Nc2cccc(NC(=O)c3ccc4cncnn34)c2C(F)(F)F)CCCC1(F)F
InChIInChI=1S/C20H19F5N6O/c21-19(22)8-2-5-14(17(19)26)29-12-3-1-4-13(16(12)20(23,24)25)30-18(32)15-7-6-11-9-27-10-28-31(11)15/h1,3-4,6-7,9-10,14,17,29H,2,5,8,26H2,(H,30,32)/t14-,17-/m1/s1
InChIKeyXAFPIXNUTZDHFC-RHSMWYFYSA-N
XLogP3.93
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Related Compounds

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
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-bromo-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541837
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262231
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262268
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
N'-[(1R,2S)-2-hydroxycyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-7-carbohydrazide
CID 140844619
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-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541763
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-bromophenyl)thieno[2,3-b]pyrazine-7-carboxamide
CID 122536376
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71576960
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122540794
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-cyanophenyl)thieno[2,3-b]pyrazine-7-carboxamide
CID 122536357

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 140844620) is N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is N[C@@H]1[C@H](Nc2cccc(NC(=O)c3ccc4cncnn34)c2C(F)(F)F)CCCC1(F)F.
What is the InChIKey of N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is XAFPIXNUTZDHFC-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H19F5N6O/c21-19(22)8-2-5-14(17(19)26)29-12-3-1-4-13(16(12)20(23,24)25)30-18(32)15-7-6-11-9-27-10-28-31(11)15/h1,3-4,6-7,9-10,14,17,29H,2,5,8,26H2,(H,30,32)/t14-,17-/m1/s1.
What are the key properties of N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 140844620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).