(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C33H30F5N5O6 — CID 59461571

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OCC2COC(C)(C)O2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C33H30F5N5O6/c1-16-19-7-9-25(21(19)6-5-20(16)31(46)47-14-18-15-48-32(2,3)49-18)42-30(45)27-11-26(41-28-24(35)13-40-43(27)28)29(44)39-12-17-4-8-23(34)22(10-17)33(36,37)38/h4-6,8,10-11,13,18,25H,7,9,12,14-15H2,1-3H3,(H,39,44)(H,42,45)/t18?,25-/m0/s1
InChIKeyRPVZIIWTWXTPFE-LYIYLXCWSA-N
MW687.62 g/mol
LogP4.99
Rot. Bonds8

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461571) has the molecular formula C33H30F5N5O6 and a molecular weight of 687.62 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461571
Molecular FormulaC33H30F5N5O6
Molecular Weight687.62 g/mol
Exact Mass687.21
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OCC2COC(C)(C)O2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C33H30F5N5O6/c1-16-19-7-9-25(21(19)6-5-20(16)31(46)47-14-18-15-48-32(2,3)49-18)42-30(45)27-11-26(41-28-24(35)13-40-43(27)28)29(44)39-12-17-4-8-23(34)22(10-17)33(36,37)38/h4-6,8,10-11,13,18,25H,7,9,12,14-15H2,1-3H3,(H,39,44)(H,42,45)/t18?,25-/m0/s1
InChIKeyRPVZIIWTWXTPFE-LYIYLXCWSA-N
XLogP4.99
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461571) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OCC2COC(C)(C)O2)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is RPVZIIWTWXTPFE-LYIYLXCWSA-N. The full InChI is InChI=1S/C33H30F5N5O6/c1-16-19-7-9-25(21(19)6-5-20(16)31(46)47-14-18-15-48-32(2,3)49-18)42-30(45)27-11-26(41-28-24(35)13-40-43(27)28)29(44)39-12-17-4-8-23(34)22(10-17)33(36,37)38/h4-6,8,10-11,13,18,25H,7,9,12,14-15H2,1-3H3,(H,39,44)(H,42,45)/t18?,25-/m0/s1.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 687.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).