(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

C25H17F2N5O3 — CID 171805642

IUPAC(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
SMILESO=C1N=C2C[C@H](c3c(OC(F)F)cccc31)n1c2nc2ccc(C#Cc3cnn(CCO)c3)cc21
InChIInChI=1S/C25H17F2N5O3/c26-25(27)35-21-3-1-2-16-22(21)20-11-18(30-24(16)34)23-29-17-7-6-14(10-19(17)32(20)23)4-5-15-12-28-31(13-15)8-9-33/h1-3,6-7,10,12-13,20,25,33H,8-9,11H2/t20-/m1/s1
InChIKeyGCBDPJZMFMVDSZ-HXUWFJFHSA-N
MW473.44 g/mol
LogP3.16
Rot. Bonds4

About (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

(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 (PubChem CID 171805642) has the molecular formula C25H17F2N5O3 and a molecular weight of 473.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171805642
Molecular FormulaC25H17F2N5O3
Molecular Weight473.44 g/mol
Exact Mass473.13
IUPAC Name(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
SMILESO=C1N=C2C[C@H](c3c(OC(F)F)cccc31)n1c2nc2ccc(C#Cc3cnn(CCO)c3)cc21
InChIInChI=1S/C25H17F2N5O3/c26-25(27)35-21-3-1-2-16-22(21)20-11-18(30-24(16)34)23-29-17-7-6-14(10-19(17)32(20)23)4-5-15-12-28-31(13-15)8-9-33/h1-3,6-7,10,12-13,20,25,33H,8-9,11H2/t20-/m1/s1
InChIKeyGCBDPJZMFMVDSZ-HXUWFJFHSA-N
XLogP3.16
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.16
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]-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 with MolForge

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Related Compounds

(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
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
methyl 4-[(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]but-3-ynoate
CID 171806169
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N=C2C[C@H](c3c(OC(F)F)cccc31)n1c2nc2ccc(C#Cc3cnn(CCO)c3)cc21.
What is the InChIKey of (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?
The InChIKey is GCBDPJZMFMVDSZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H17F2N5O3/c26-25(27)35-21-3-1-2-16-22(21)20-11-18(30-24(16)34)23-29-17-7-6-14(10-19(17)32(20)23)4-5-15-12-28-31(13-15)8-9-33/h1-3,6-7,10,12-13,20,25,33H,8-9,11H2/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.44 g/mol, XLogP of 3.16, 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]-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 is sourced from PubChem (CID 171805642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).