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

C37H35ClF2N6O4 — CID 59461362

IUPACtert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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(F)c2)nc2c(CNc3ccccc3Cl)cnn12
InChIInChI=1S/C37H35ClF2N6O4/c1-20-23-12-14-29(25(23)11-10-24(20)36(49)50-37(2,3)4)45-35(48)32-16-31(34(47)42-17-21-9-13-27(39)28(40)15-21)44-33-22(19-43-46(32)33)18-41-30-8-6-5-7-26(30)38/h5-11,13,15-16,19,29,41H,12,14,17-18H2,1-4H3,(H,42,47)(H,45,48)/t29-/m0/s1
InChIKeyDGSUTQHRBAWNPT-LJAQVGFWSA-N
MW701.17 g/mol
LogP6.88
Rot. Bonds9

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

tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461362) has the molecular formula C37H35ClF2N6O4 and a molecular weight of 701.17 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461362
Molecular FormulaC37H35ClF2N6O4
Molecular Weight701.17 g/mol
Exact Mass700.24
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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(F)c2)nc2c(CNc3ccccc3Cl)cnn12
InChIInChI=1S/C37H35ClF2N6O4/c1-20-23-12-14-29(25(23)11-10-24(20)36(49)50-37(2,3)4)45-35(48)32-16-31(34(47)42-17-21-9-13-27(39)28(40)15-21)44-33-22(19-43-46(32)33)18-41-30-8-6-5-7-26(30)38/h5-11,13,15-16,19,29,41H,12,14,17-18H2,1-4H3,(H,42,47)(H,45,48)/t29-/m0/s1
InChIKeyDGSUTQHRBAWNPT-LJAQVGFWSA-N
XLogP6.88
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.17
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]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-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461362) is tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)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(F)c2)nc2c(CNc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is DGSUTQHRBAWNPT-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H35ClF2N6O4/c1-20-23-12-14-29(25(23)11-10-24(20)36(49)50-37(2,3)4)45-35(48)32-16-31(34(47)42-17-21-9-13-27(39)28(40)15-21)44-33-22(19-43-46(32)33)18-41-30-8-6-5-7-26(30)38/h5-11,13,15-16,19,29,41H,12,14,17-18H2,1-4H3,(H,42,47)(H,45,48)/t29-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 701.17 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-[(2-chloroanilino)methyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).