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

C35H36F2N6O6 — CID 58916573

IUPACtert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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(F)c2)nc2c(C(=O)N3CCOCC3)cnn12
InChIInChI=1S/C35H36F2N6O6/c1-19-21-8-10-27(23(21)7-6-22(19)34(47)49-35(2,3)4)41-32(45)29-16-28(31(44)38-17-20-5-9-25(36)26(37)15-20)40-30-24(18-39-43(29)30)33(46)42-11-13-48-14-12-42/h5-7,9,15-16,18,27H,8,10-14,17H2,1-4H3,(H,38,44)(H,41,45)/t27-/m0/s1
InChIKeyLWQUYYMXYPBZQO-MHZLTWQESA-N
MW674.71 g/mol
LogP4.09
Rot. Bonds7

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

tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916573) has the molecular formula C35H36F2N6O6 and a molecular weight of 674.71 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916573
Molecular FormulaC35H36F2N6O6
Molecular Weight674.71 g/mol
Exact Mass674.27
IUPAC Nametert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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(F)c2)nc2c(C(=O)N3CCOCC3)cnn12
InChIInChI=1S/C35H36F2N6O6/c1-19-21-8-10-27(23(21)7-6-22(19)34(47)49-35(2,3)4)41-32(45)29-16-28(31(44)38-17-20-5-9-25(36)26(37)15-20)40-30-24(18-39-43(29)30)33(46)42-11-13-48-14-12-42/h5-7,9,15-16,18,27H,8,10-14,17H2,1-4H3,(H,38,44)(H,41,45)/t27-/m0/s1
InChIKeyLWQUYYMXYPBZQO-MHZLTWQESA-N
XLogP4.09
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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 tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916573) is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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(F)c2)nc2c(C(=O)N3CCOCC3)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is LWQUYYMXYPBZQO-MHZLTWQESA-N. The full InChI is InChI=1S/C35H36F2N6O6/c1-19-21-8-10-27(23(21)7-6-22(19)34(47)49-35(2,3)4)41-32(45)29-16-28(31(44)38-17-20-5-9-25(36)26(37)15-20)40-30-24(18-39-43(29)30)33(46)42-11-13-48-14-12-42/h5-7,9,15-16,18,27H,8,10-14,17H2,1-4H3,(H,38,44)(H,41,45)/t27-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 674.71 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).