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

C31H29F4N5O5 — CID 59460973

IUPACtert-butyl (1S)-1-[[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)nc2ccnn12
InChIInChI=1S/C31H29F4N5O5/c1-16-18-8-10-22(20(18)7-6-19(16)29(43)45-30(2,3)4)39-28(42)24-14-23(38-26-11-12-37-40(24)26)27(41)36-15-17-5-9-21(32)25(13-17)44-31(33,34)35/h5-7,9,11-14,22H,8,10,15H2,1-4H3,(H,36,41)(H,39,42)/t22-/m0/s1
InChIKeyZRANSUGELGTURS-QFIPXVFZSA-N
MW627.60 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl (1S)-1-[[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-[[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 59460973) has the molecular formula C31H29F4N5O5 and a molecular weight of 627.60 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[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-[[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 CID59460973
Molecular FormulaC31H29F4N5O5
Molecular Weight627.60 g/mol
Exact Mass627.21
IUPAC Nametert-butyl (1S)-1-[[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)nc2ccnn12
InChIInChI=1S/C31H29F4N5O5/c1-16-18-8-10-22(20(18)7-6-19(16)29(43)45-30(2,3)4)39-28(42)24-14-23(38-26-11-12-37-40(24)26)27(41)36-15-17-5-9-21(32)25(13-17)44-31(33,34)35/h5-7,9,11-14,22H,8,10,15H2,1-4H3,(H,36,41)(H,39,42)/t22-/m0/s1
InChIKeyZRANSUGELGTURS-QFIPXVFZSA-N
XLogP5.38
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.60
LogP ≤ 55.38
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-[[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-[[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 59460973) is tert-butyl (1S)-1-[[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-[[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-[[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)nc2ccnn12.
What is the InChIKey of tert-butyl (1S)-1-[[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 ZRANSUGELGTURS-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29F4N5O5/c1-16-18-8-10-22(20(18)7-6-19(16)29(43)45-30(2,3)4)39-28(42)24-14-23(38-26-11-12-37-40(24)26)27(41)36-15-17-5-9-21(32)25(13-17)44-31(33,34)35/h5-7,9,11-14,22H,8,10,15H2,1-4H3,(H,36,41)(H,39,42)/t22-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[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-[[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 627.60 g/mol, XLogP of 5.38, 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-[[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 59460973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).