tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H28F5N5O5 — CID 59461038

IUPACtert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C31H28F5N5O5/c1-15-17-8-10-22(19(17)7-6-18(15)29(44)46-30(2,3)4)40-28(43)24-12-23(39-26-21(33)14-38-41(24)26)27(42)37-13-16-5-9-20(32)25(11-16)45-31(34,35)36/h5-7,9,11-12,14,22H,8,10,13H2,1-4H3,(H,37,42)(H,40,43)/t22-/m0/s1
InChIKeyKMNWRSYOSGJGIJ-QFIPXVFZSA-N
MW645.59 g/mol
LogP5.52
Rot. Bonds7

About tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461038) has the molecular formula C31H28F5N5O5 and a molecular weight of 645.59 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461038
Molecular FormulaC31H28F5N5O5
Molecular Weight645.59 g/mol
Exact Mass645.20
IUPAC Nametert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C31H28F5N5O5/c1-15-17-8-10-22(19(17)7-6-18(15)29(44)46-30(2,3)4)40-28(43)24-12-23(39-26-21(33)14-38-41(24)26)27(42)37-13-16-5-9-20(32)25(11-16)45-31(34,35)36/h5-7,9,11-12,14,22H,8,10,13H2,1-4H3,(H,37,42)(H,40,43)/t22-/m0/s1
InChIKeyKMNWRSYOSGJGIJ-QFIPXVFZSA-N
XLogP5.52
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461038) is tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)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 tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is KMNWRSYOSGJGIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28F5N5O5/c1-15-17-8-10-22(19(17)7-6-18(15)29(44)46-30(2,3)4)40-28(43)24-12-23(39-26-21(33)14-38-41(24)26)27(42)37-13-16-5-9-20(32)25(11-16)45-31(34,35)36/h5-7,9,11-12,14,22H,8,10,13H2,1-4H3,(H,37,42)(H,40,43)/t22-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 645.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).