4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C23H28F2N8O3 — CID 155178649

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC(F)F)ncc34)cn2)o1
InChIInChI=1S/C23H28F2N8O3/c1-13(12-35-22(24)25)28-23-26-9-20-18(7-19(33(20)31-23)15-3-5-17(34)6-4-15)16-8-27-32(10-16)11-21-30-29-14(2)36-21/h7-10,13,15,17,22,34H,3-6,11-12H2,1-2H3,(H,28,31)/t13-,15?,17?/m0/s1
InChIKeyHDMWZZSNNVMGTI-KTAKPFMOSA-N
MW502.53 g/mol
LogP3.39
Rot. Bonds9

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178649) has the molecular formula C23H28F2N8O3 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178649
Molecular FormulaC23H28F2N8O3
Molecular Weight502.53 g/mol
Exact Mass502.23
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC(F)F)ncc34)cn2)o1
InChIInChI=1S/C23H28F2N8O3/c1-13(12-35-22(24)25)28-23-26-9-20-18(7-19(33(20)31-23)15-3-5-17(34)6-4-15)16-8-27-32(10-16)11-21-30-29-14(2)36-21/h7-10,13,15,17,22,34H,3-6,11-12H2,1-2H3,(H,28,31)/t13-,15?,17?/m0/s1
InChIKeyHDMWZZSNNVMGTI-KTAKPFMOSA-N
XLogP3.39
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178649) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is Cc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC(F)F)ncc34)cn2)o1.
What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is HDMWZZSNNVMGTI-KTAKPFMOSA-N. The full InChI is InChI=1S/C23H28F2N8O3/c1-13(12-35-22(24)25)28-23-26-9-20-18(7-19(33(20)31-23)15-3-5-17(34)6-4-15)16-8-27-32(10-16)11-21-30-29-14(2)36-21/h7-10,13,15,17,22,34H,3-6,11-12H2,1-2H3,(H,28,31)/t13-,15?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 502.53 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).