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

C22H27F2N5O2 — CID 155178646

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)ccn1
InChIInChI=1S/C22H27F2N5O2/c1-13-9-16(7-8-25-13)18-10-19(15-3-5-17(30)6-4-15)29-20(18)11-26-22(28-29)27-14(2)12-31-21(23)24/h7-11,14-15,17,21,30H,3-6,12H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1
InChIKeyRVXJLJXGJWWDBJ-UQPPLGOBSA-N
MW431.49 g/mol
LogP4.16
Rot. Bonds7

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

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178646) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178646
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)ccn1
InChIInChI=1S/C22H27F2N5O2/c1-13-9-16(7-8-25-13)18-10-19(15-3-5-17(30)6-4-15)29-20(18)11-26-22(28-29)27-14(2)12-31-21(23)24/h7-11,14-15,17,21,30H,3-6,12H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1
InChIKeyRVXJLJXGJWWDBJ-UQPPLGOBSA-N
XLogP4.16
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178646) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)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-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is Cc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)ccn1.
What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is RVXJLJXGJWWDBJ-UQPPLGOBSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-13-9-16(7-8-25-13)18-10-19(15-3-5-17(30)6-4-15)29-20(18)11-26-22(28-29)27-14(2)12-31-21(23)24/h7-11,14-15,17,21,30H,3-6,12H2,1-2H3,(H,27,28)/t14-,15?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 431.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).