4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C27H35F2N5O2 — CID 138553983

IUPAC4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cccc(CN4CCC(F)(F)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H35F2N5O2/c1-18(16-36-2)31-26-30-14-25-23(13-24(34(25)32-26)20-6-8-22(35)9-7-20)21-5-3-4-19(12-21)15-33-11-10-27(28,29)17-33/h3-5,12-14,18,20,22,35H,6-11,15-17H2,1-2H3,(H,31,32)/t18-,20?,22?/m0/s1
InChIKeyWBYGTNGORMLMLR-NLMOZGTASA-N
MW499.61 g/mol
LogP4.70
Rot. Bonds8

About 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138553983) has the molecular formula C27H35F2N5O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138553983
Molecular FormulaC27H35F2N5O2
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3cccc(CN4CCC(F)(F)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H35F2N5O2/c1-18(16-36-2)31-26-30-14-25-23(13-24(34(25)32-26)20-6-8-22(35)9-7-20)21-5-3-4-19(12-21)15-33-11-10-27(28,29)17-33/h3-5,12-14,18,20,22,35H,6-11,15-17H2,1-2H3,(H,31,32)/t18-,20?,22?/m0/s1
InChIKeyWBYGTNGORMLMLR-NLMOZGTASA-N
XLogP4.70
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]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-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 138553983) is 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cccc(CN4CCC(F)(F)C4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is WBYGTNGORMLMLR-NLMOZGTASA-N. The full InChI is InChI=1S/C27H35F2N5O2/c1-18(16-36-2)31-26-30-14-25-23(13-24(34(25)32-26)20-6-8-22(35)9-7-20)21-5-3-4-19(12-21)15-33-11-10-27(28,29)17-33/h3-5,12-14,18,20,22,35H,6-11,15-17H2,1-2H3,(H,31,32)/t18-,20?,22?/m0/s1.
What are the key properties of 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 499.61 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138553983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).