2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C18H22F2N8O — CID 122196065

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-9-13(15(25-27)16(19)20)23-17(29)14-7-6-10-8-22-18(26-28(10)14)24-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,29)(H,24,26)/t11-,12+/m0/s1
InChIKeyUZRNIRHADJQRMD-NWDGAFQWSA-N
MW404.43 g/mol
LogP2.33
Rot. Bonds5

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122196065) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122196065
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-9-13(15(25-27)16(19)20)23-17(29)14-7-6-10-8-22-18(26-28(10)14)24-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,29)(H,24,26)/t11-,12+/m0/s1
InChIKeyUZRNIRHADJQRMD-NWDGAFQWSA-N
XLogP2.33
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Related Compounds

N-[(1S,2S)-2-{[3-Ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308154
7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
CID 155925933
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 71547422
US10040798, Example 19
CID 122196066
US10040798, Example 6
CID 122196171
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196174
US10040798, Example 16
CID 122196175
2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196178
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196180
US10040798, Example 25
CID 122196181
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196247
US10040798, Example 29
CID 122196248

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122196065) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is UZRNIRHADJQRMD-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-27-9-13(15(25-27)16(19)20)23-17(29)14-7-6-10-8-22-18(26-28(10)14)24-12-5-3-2-4-11(12)21/h6-9,11-12,16H,2-5,21H2,1H3,(H,23,29)(H,24,26)/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122196065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).