(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one

C26H19F2N5O3 — CID 171805966

IUPAC(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C=C1c1nc3ccc(C#Cc4cnn(CCO)c4)cc3n12
InChIInChI=1S/C26H19F2N5O3/c1-31-21-12-20(23-17(25(31)35)3-2-4-22(23)36-26(27)28)33-19-11-15(7-8-18(19)30-24(21)33)5-6-16-13-29-32(14-16)9-10-34/h2-4,7-8,11-14,20,26,34H,9-10H2,1H3/t20-/m1/s1
InChIKeyGKPFWGAAUFLUQT-HXUWFJFHSA-N
MW487.47 g/mol
LogP3.26
Rot. Bonds4

About (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one

(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one (PubChem CID 171805966) has the molecular formula C26H19F2N5O3 and a molecular weight of 487.47 g/mol. Its IUPAC name is (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one.

Molecular Properties

Compound Name(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one
PubChem CID171805966
Molecular FormulaC26H19F2N5O3
Molecular Weight487.47 g/mol
Exact Mass487.15
IUPAC Name(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C=C1c1nc3ccc(C#Cc4cnn(CCO)c4)cc3n12
InChIInChI=1S/C26H19F2N5O3/c1-31-21-12-20(23-17(25(31)35)3-2-4-22(23)36-26(27)28)33-19-11-15(7-8-18(19)30-24(21)33)5-6-16-13-29-32(14-16)9-10-34/h2-4,7-8,11-14,20,26,34H,9-10H2,1H3/t20-/m1/s1
InChIKeyGKPFWGAAUFLUQT-HXUWFJFHSA-N
XLogP3.26
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11,14(19),15,17-octaen-13-one
CID 171805642
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 174338002
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-(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
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 174338044
(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,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
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-(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)-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
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

Frequently Asked Questions

What is the IUPAC name of (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one?
The IUPAC name of (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one (CID 171805966) is (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one.
What is the SMILES notation for (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one?
The canonical SMILES for (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C=C1c1nc3ccc(C#Cc4cnn(CCO)c4)cc3n12.
What is the InChIKey of (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one?
The InChIKey is GKPFWGAAUFLUQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H19F2N5O3/c1-31-21-12-20(23-17(25(31)35)3-2-4-22(23)36-26(27)28)33-19-11-15(7-8-18(19)30-24(21)33)5-6-16-13-29-32(14-16)9-10-34/h2-4,7-8,11-14,20,26,34H,9-10H2,1H3/t20-/m1/s1.
What are the key properties of (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one?
(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one has a molecular weight of 487.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one is sourced from PubChem (CID 171805966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).