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

C31H32FN5O5 — CID 59460587

IUPACtert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3nccc3n2)ccc1F
InChIInChI=1S/C31H32FN5O5/c1-17-19-9-11-23(21(19)8-7-20(17)30(40)42-31(2,3)4)36-29(39)25-15-24(35-27-12-13-34-37(25)27)28(38)33-16-18-6-10-22(32)26(14-18)41-5/h6-8,10,12-15,23H,9,11,16H2,1-5H3,(H,33,38)(H,36,39)/t23-/m0/s1
InChIKeyGIANCQYRMQMURP-QHCPKHFHSA-N
MW573.63 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460587) has the molecular formula C31H32FN5O5 and a molecular weight of 573.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460587
Molecular FormulaC31H32FN5O5
Molecular Weight573.63 g/mol
Exact Mass573.24
IUPAC Nametert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3nccc3n2)ccc1F
InChIInChI=1S/C31H32FN5O5/c1-17-19-9-11-23(21(19)8-7-20(17)30(40)42-31(2,3)4)36-29(39)25-15-24(35-27-12-13-34-37(25)27)28(38)33-16-18-6-10-22(32)26(14-18)41-5/h6-8,10,12-15,23H,9,11,16H2,1-5H3,(H,33,38)(H,36,39)/t23-/m0/s1
InChIKeyGIANCQYRMQMURP-QHCPKHFHSA-N
XLogP4.49
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.49
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-methoxyphenyl)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-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460587) is tert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is COc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3nccc3n2)ccc1F.
What is the InChIKey of tert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GIANCQYRMQMURP-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32FN5O5/c1-17-19-9-11-23(21(19)8-7-20(17)30(40)42-31(2,3)4)36-29(39)25-15-24(35-27-12-13-34-37(25)27)28(38)33-16-18-6-10-22(32)26(14-18)41-5/h6-8,10,12-15,23H,9,11,16H2,1-5H3,(H,33,38)(H,36,39)/t23-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[(4-fluoro-3-methoxyphenyl)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-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 573.63 g/mol, XLogP of 4.49, 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-methoxyphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).