cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

C30H29FN6O2 — CID 166556314

IUPACcis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)ccc3o2)nc(C2CC2)c1
InChIInChI=1S/C30H29FN6O2/c1-37-16-33-36-29(37)22-14-20(31)8-9-21(22)19-12-24(18-6-7-18)34-26(13-19)30-35-25-11-17(5-10-28(25)39-30)15-32-23-3-2-4-27(23)38/h5,8-14,16,18,23,27,32,38H,2-4,6-7,15H2,1H3/t23-,27+/m1/s1
InChIKeyJHPPMJJJYMIXQB-KCWPFWIISA-N
MW524.60 g/mol
LogP5.37
Rot. Bonds7

About cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166556314) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
PubChem CID166556314
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Namecis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)ccc3o2)nc(C2CC2)c1
InChIInChI=1S/C30H29FN6O2/c1-37-16-33-36-29(37)22-14-20(31)8-9-21(22)19-12-24(18-6-7-18)34-26(13-19)30-35-25-11-17(5-10-28(25)39-30)15-32-23-3-2-4-27(23)38/h5,8-14,16,18,23,27,32,38H,2-4,6-7,15H2,1H3/t23-,27+/m1/s1
InChIKeyJHPPMJJJYMIXQB-KCWPFWIISA-N
XLogP5.37
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166556314) is cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)ccc3o2)nc(C2CC2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
The InChIKey is JHPPMJJJYMIXQB-KCWPFWIISA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-37-16-33-36-29(37)22-14-20(31)8-9-21(22)19-12-24(18-6-7-18)34-26(13-19)30-35-25-11-17(5-10-28(25)39-30)15-32-23-3-2-4-27(23)38/h5,8-14,16,18,23,27,32,38H,2-4,6-7,15H2,1H3/t23-,27+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?
cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 524.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166556314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).