(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C25H19F2N5O2 — CID 171805785

IUPAC(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4ccn(C)n4)cc3n12
InChIInChI=1S/C25H19F2N5O2/c1-30-11-10-15(29-30)8-6-14-7-9-17-18(12-14)32-19-13-20(23(32)28-17)31(2)24(33)16-4-3-5-21(22(16)19)34-25(26)27/h3-5,7,9-12,19-20,25H,13H2,1-2H3/t19-,20-/m1/s1
InChIKeyZWMRXOUKOQKOBK-WOJBJXKFSA-N
MW459.46 g/mol
LogP3.89
Rot. Bonds2

About (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 171805785) has the molecular formula C25H19F2N5O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID171805785
Molecular FormulaC25H19F2N5O2
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4ccn(C)n4)cc3n12
InChIInChI=1S/C25H19F2N5O2/c1-30-11-10-15(29-30)8-6-14-7-9-17-18(12-14)32-19-13-20(23(32)28-17)31(2)24(33)16-4-3-5-21(22(16)19)34-25(26)27/h3-5,7,9-12,19-20,25H,13H2,1-2H3/t19-,20-/m1/s1
InChIKeyZWMRXOUKOQKOBK-WOJBJXKFSA-N
XLogP3.89
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

18-(difluoromethoxy)-12-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805830
18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805634
18-(difluoromethoxy)-12-methyl-5-[2-(3-oxocyclobutyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174343110
(1R)-18-(difluoromethoxy)-12-methyl-5-pent-1-ynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174340625
(1R)-5-[2-(2,2-difluorocyclopropyl)ethynyl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806183
(1R)-18-(difluoromethoxy)-12-methyl-5-(4-pyrrolidin-1-ylbut-1-ynyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806182
(1R)-18-(difluoromethoxy)-12-methyl-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174341305
(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806201
3-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]prop-2-ynal
CID 171805879
(1R,11R)-18-(difluoromethoxy)-5-[2-(1,2-thiazol-4-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805710
(1R,11R)-18-(difluoromethoxy)-5-[2-(oxetan-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806247
(1R,11R)-18-(difluoromethoxy)-5-[2-(1,3-thiazol-5-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805776

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 171805785) is (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4ccn(C)n4)cc3n12.
What is the InChIKey of (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is ZWMRXOUKOQKOBK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H19F2N5O2/c1-30-11-10-15(29-30)8-6-14-7-9-17-18(12-14)32-19-13-20(23(32)28-17)31(2)24(33)16-4-3-5-21(22(16)19)34-25(26)27/h3-5,7,9-12,19-20,25H,13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 459.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 171805785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).