(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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

C35H38F4N6O2 — CID 174095194

IUPAC(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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
SMILESCC(F)Oc1cccc2c1[C@@H]1C[C@@H](c3nc4ccc(-c5cnc(C6(NCC(C)(C)C)CC(C)(C(F)(F)F)C6)nc5)cc4n31)N(C)C2=O
InChIInChI=1S/C35H38F4N6O2/c1-19(36)47-27-9-7-8-22-28(27)25-13-26(44(6)30(22)46)29-43-23-11-10-20(12-24(23)45(25)29)21-14-40-31(41-15-21)34(42-18-32(2,3)4)16-33(5,17-34)35(37,38)39/h7-12,14-15,19,25-26,42H,13,16-18H2,1-6H3/t19?,25-,26-,33?,34?/m0/s1
InChIKeyXTYSUNVLQBVOIQ-LPYGUPHKSA-N
MW650.72 g/mol
LogP7.50
Rot. Bonds6

About (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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

(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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 (PubChem CID 174095194) has the molecular formula C35H38F4N6O2 and a molecular weight of 650.72 g/mol. Its IUPAC name is (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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.

Molecular Properties

Compound Name(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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
PubChem CID174095194
Molecular FormulaC35H38F4N6O2
Molecular Weight650.72 g/mol
Exact Mass650.30
IUPAC Name(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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
SMILESCC(F)Oc1cccc2c1[C@@H]1C[C@@H](c3nc4ccc(-c5cnc(C6(NCC(C)(C)C)CC(C)(C(F)(F)F)C6)nc5)cc4n31)N(C)C2=O
InChIInChI=1S/C35H38F4N6O2/c1-19(36)47-27-9-7-8-22-28(27)25-13-26(44(6)30(22)46)29-43-23-11-10-20(12-24(23)45(25)29)21-14-40-31(41-15-21)34(42-18-32(2,3)4)16-33(5,17-34)35(37,38)39/h7-12,14-15,19,25-26,42H,13,16-18H2,1-6H3/t19?,25-,26-,33?,34?/m0/s1
InChIKeyXTYSUNVLQBVOIQ-LPYGUPHKSA-N
XLogP7.50
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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?
The IUPAC name of (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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 174095194) is (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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.
What is the SMILES notation for (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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?
The canonical SMILES for (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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 is CC(F)Oc1cccc2c1[C@@H]1C[C@@H](c3nc4ccc(-c5cnc(C6(NCC(C)(C)C)CC(C)(C(F)(F)F)C6)nc5)cc4n31)N(C)C2=O.
What is the InChIKey of (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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?
The InChIKey is XTYSUNVLQBVOIQ-LPYGUPHKSA-N. The full InChI is InChI=1S/C35H38F4N6O2/c1-19(36)47-27-9-7-8-22-28(27)25-13-26(44(6)30(22)46)29-43-23-11-10-20(12-24(23)45(25)29)21-14-40-31(41-15-21)34(42-18-32(2,3)4)16-33(5,17-34)35(37,38)39/h7-12,14-15,19,25-26,42H,13,16-18H2,1-6H3/t19?,25-,26-,33?,34?/m0/s1.
What are the key properties of (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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?
(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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 has a molecular weight of 650.72 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-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 is sourced from PubChem (CID 174095194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).