4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C22H30F2N6O4S — CID 155178573

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C22H30F2N6O4S/c1-14(13-34-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-35(2,32)33)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1
InChIKeyYEJFSAMNDYYTAF-UQPPLGOBSA-N
MW512.58 g/mol
LogP2.70
Rot. Bonds10

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178573) has the molecular formula C22H30F2N6O4S and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178573
Molecular FormulaC22H30F2N6O4S
Molecular Weight512.58 g/mol
Exact Mass512.20
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C22H30F2N6O4S/c1-14(13-34-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-35(2,32)33)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1
InChIKeyYEJFSAMNDYYTAF-UQPPLGOBSA-N
XLogP2.70
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178573) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](COC(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is YEJFSAMNDYYTAF-UQPPLGOBSA-N. The full InChI is InChI=1S/C22H30F2N6O4S/c1-14(13-34-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-35(2,32)33)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 512.58 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).