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

C37H33ClF2N6O5 — CID 59461437

IUPACtert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C37H33ClF2N6O5/c1-19-21-12-14-28(23(21)11-10-22(19)36(50)51-37(2,3)4)44-35(49)31-16-30(34(48)41-17-20-9-13-26(39)27(40)15-20)43-32-24(18-42-46(31)32)33(47)45-29-8-6-5-7-25(29)38/h5-11,13,15-16,18,28H,12,14,17H2,1-4H3,(H,41,48)(H,44,49)(H,45,47)/t28-/m0/s1
InChIKeyMKYSNMKWOOYLQF-NDEPHWFRSA-N
MW715.16 g/mol
LogP6.52
Rot. Bonds8

About tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461437) has the molecular formula C37H33ClF2N6O5 and a molecular weight of 715.16 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461437
Molecular FormulaC37H33ClF2N6O5
Molecular Weight715.16 g/mol
Exact Mass714.22
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C37H33ClF2N6O5/c1-19-21-12-14-28(23(21)11-10-22(19)36(50)51-37(2,3)4)44-35(49)31-16-30(34(48)41-17-20-9-13-26(39)27(40)15-20)43-32-24(18-42-46(31)32)33(47)45-29-8-6-5-7-25(29)38/h5-11,13,15-16,18,28H,12,14,17H2,1-4H3,(H,41,48)(H,44,49)(H,45,47)/t28-/m0/s1
InChIKeyMKYSNMKWOOYLQF-NDEPHWFRSA-N
XLogP6.52
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461437) is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-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(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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 MKYSNMKWOOYLQF-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H33ClF2N6O5/c1-19-21-12-14-28(23(21)11-10-22(19)36(50)51-37(2,3)4)44-35(49)31-16-30(34(48)41-17-20-9-13-26(39)27(40)15-20)43-32-24(18-42-46(31)32)33(47)45-29-8-6-5-7-25(29)38/h5-11,13,15-16,18,28H,12,14,17H2,1-4H3,(H,41,48)(H,44,49)(H,45,47)/t28-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-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-chlorophenyl)carbamoyl]-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 715.16 g/mol, XLogP of 6.52, 8 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-chlorophenyl)carbamoyl]-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 59461437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).