5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H23F5N6O3 — CID 176711683

IUPAC5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CC(O)(C(F)(F)F)C5)nc4)cc3c12
InChIInChI=1S/C28H23F5N6O3/c1-38-18-8-16(20-15(23(38)40)3-2-4-19(20)42-25(29)30)21-17-7-13(5-6-39(17)37-22(18)21)14-9-35-24(36-10-14)26(34)11-27(41,12-26)28(31,32)33/h2-7,9-10,16,18,25,41H,8,11-12,34H2,1H3
InChIKeyGSUYHBDDZPYDKC-UHFFFAOYSA-N
MW586.52 g/mol
LogP4.30
Rot. Bonds4

About 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711683) has the molecular formula C28H23F5N6O3 and a molecular weight of 586.52 g/mol. Its IUPAC name is 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176711683
Molecular FormulaC28H23F5N6O3
Molecular Weight586.52 g/mol
Exact Mass586.18
IUPAC Name5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CC(O)(C(F)(F)F)C5)nc4)cc3c12
InChIInChI=1S/C28H23F5N6O3/c1-38-18-8-16(20-15(23(38)40)3-2-4-19(20)42-25(29)30)21-17-7-13(5-6-39(17)37-22(18)21)14-9-35-24(36-10-14)26(34)11-27(41,12-26)28(31,32)33/h2-7,9-10,16,18,25,41H,8,11-12,34H2,1H3
InChIKeyGSUYHBDDZPYDKC-UHFFFAOYSA-N
XLogP4.30
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711683) is 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CC(O)(C(F)(F)F)C5)nc4)cc3c12.
What is the InChIKey of 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is GSUYHBDDZPYDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N6O3/c1-38-18-8-16(20-15(23(38)40)3-2-4-19(20)42-25(29)30)21-17-7-13(5-6-39(17)37-22(18)21)14-9-35-24(36-10-14)26(34)11-27(41,12-26)28(31,32)33/h2-7,9-10,16,18,25,41H,8,11-12,34H2,1H3.
What are the key properties of 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 586.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).