1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol

C30H27F3N6O2 — CID 166556281

IUPAC1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CNCC4(O)CCC4)c(F)c(F)c3o2)nc(C2CC2)c1
InChIInChI=1S/C30H27F3N6O2/c1-39-15-35-38-28(39)21-12-19(31)5-6-20(21)17-9-22(16-3-4-16)36-24(10-17)29-37-23-11-18(25(32)26(33)27(23)41-29)13-34-14-30(40)7-2-8-30/h5-6,9-12,15-16,34,40H,2-4,7-8,13-14H2,1H3
InChIKeyPTYACIYZEBVSPU-UHFFFAOYSA-N
MW560.58 g/mol
LogP5.65
Rot. Bonds8

About 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol

1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol (PubChem CID 166556281) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
PubChem CID166556281
Molecular FormulaC30H27F3N6O2
Molecular Weight560.58 g/mol
Exact Mass560.21
IUPAC Name1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CNCC4(O)CCC4)c(F)c(F)c3o2)nc(C2CC2)c1
InChIInChI=1S/C30H27F3N6O2/c1-39-15-35-38-28(39)21-12-19(31)5-6-20(21)17-9-22(16-3-4-16)36-24(10-17)29-37-23-11-18(25(32)26(33)27(23)41-29)13-34-14-30(40)7-2-8-30/h5-6,9-12,15-16,34,40H,2-4,7-8,13-14H2,1H3
InChIKeyPTYACIYZEBVSPU-UHFFFAOYSA-N
XLogP5.65
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol (CID 166556281) is 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CNCC4(O)CCC4)c(F)c(F)c3o2)nc(C2CC2)c1.
What is the InChIKey of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol?
The InChIKey is PTYACIYZEBVSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-39-15-35-38-28(39)21-12-19(31)5-6-20(21)17-9-22(16-3-4-16)36-24(10-17)29-37-23-11-18(25(32)26(33)27(23)41-29)13-34-14-30(40)7-2-8-30/h5-6,9-12,15-16,34,40H,2-4,7-8,13-14H2,1H3.
What are the key properties of 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol?
1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol has a molecular weight of 560.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6,7-difluoro-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 166556281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).