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

C31H31F2N5O5 — CID 59460879

IUPACtert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)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)NCc2cccc(OC(F)F)c2)nc2ccnn12
InChIInChI=1S/C31H31F2N5O5/c1-17-20-10-11-23(22(20)9-8-21(17)29(41)43-31(2,3)4)37-28(40)25-15-24(36-26-12-13-35-38(25)26)27(39)34-16-18-6-5-7-19(14-18)42-30(32)33/h5-9,12-15,23,30H,10-11,16H2,1-4H3,(H,34,39)(H,37,40)/t23-/m0/s1
InChIKeyLELLZMZISFUGNS-QHCPKHFHSA-N
MW591.62 g/mol
LogP4.94
Rot. Bonds8

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

tert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460879) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460879
Molecular FormulaC31H31F2N5O5
Molecular Weight591.62 g/mol
Exact Mass591.23
IUPAC Nametert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)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)NCc2cccc(OC(F)F)c2)nc2ccnn12
InChIInChI=1S/C31H31F2N5O5/c1-17-20-10-11-23(22(20)9-8-21(17)29(41)43-31(2,3)4)37-28(40)25-15-24(36-26-12-13-35-38(25)26)27(39)34-16-18-6-5-7-19(14-18)42-30(32)33/h5-9,12-15,23,30H,10-11,16H2,1-4H3,(H,34,39)(H,37,40)/t23-/m0/s1
InChIKeyLELLZMZISFUGNS-QHCPKHFHSA-N
XLogP4.94
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 54.94
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-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460879) is tert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)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-[[3-(difluoromethoxy)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)NCc2cccc(OC(F)F)c2)nc2ccnn12.
What is the InChIKey of tert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is LELLZMZISFUGNS-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-17-20-10-11-23(22(20)9-8-21(17)29(41)43-31(2,3)4)37-28(40)25-15-24(36-26-12-13-35-38(25)26)27(39)34-16-18-6-5-7-19(14-18)42-30(32)33/h5-9,12-15,23,30H,10-11,16H2,1-4H3,(H,34,39)(H,37,40)/t23-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 591.62 g/mol, XLogP of 4.94, 8 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-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).