(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C32H36ClF2N9O4 — CID 157087734

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1
InChIInChI=1S/C16H20ClN5O2.C16H16F2N4O2/c1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4;1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21/h5-11H,1-4H3,(H,19,20);3-7,10H,8-9H2,1-2H3/b6-5-;4-3-
InChIKeyAEHBLBMFPPDMAX-YCMZMBCZSA-N
MW684.15 g/mol
LogP5.45
Rot. Bonds10

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 157087734) has the molecular formula C32H36ClF2N9O4 and a molecular weight of 684.15 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID157087734
Molecular FormulaC32H36ClF2N9O4
Molecular Weight684.15 g/mol
Exact Mass683.25
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1
InChIInChI=1S/C16H20ClN5O2.C16H16F2N4O2/c1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4;1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21/h5-11H,1-4H3,(H,19,20);3-7,10H,8-9H2,1-2H3/b6-5-;4-3-
InChIKeyAEHBLBMFPPDMAX-YCMZMBCZSA-N
XLogP5.45
TPSA142.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

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Related Compounds

azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-isocyano-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrochloride
CID 160864817
3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158273872

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 157087734) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.
What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is AEHBLBMFPPDMAX-YCMZMBCZSA-N. The full InChI is InChI=1S/C16H20ClN5O2.C16H16F2N4O2/c1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4;1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21/h5-11H,1-4H3,(H,19,20);3-7,10H,8-9H2,1-2H3/b6-5-;4-3-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 684.15 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 157087734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).