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

C37H32ClF2N5O5 — CID 146787070

IUPACtert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Cc3ccccc3Cl)cnn12
InChIInChI=1S/C37H32ClF2N5O5/c1-37(2,3)50-36(49)23-9-11-24-21(15-23)10-13-29(24)44-35(48)31-17-30(34(47)41-18-20-8-12-27(39)28(40)14-20)43-33-25(19-42-45(31)33)32(46)16-22-6-4-5-7-26(22)38/h4-9,11-12,14-15,17,19,29H,10,13,16,18H2,1-3H3,(H,41,47)(H,44,48)/t29-/m0/s1
InChIKeyRVBRRUIUERXBLH-LJAQVGFWSA-N
MW700.14 g/mol
LogP6.39
Rot. Bonds9

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

tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 146787070) has the molecular formula C37H32ClF2N5O5 and a molecular weight of 700.14 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID146787070
Molecular FormulaC37H32ClF2N5O5
Molecular Weight700.14 g/mol
Exact Mass699.21
IUPAC Nametert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Cc3ccccc3Cl)cnn12
InChIInChI=1S/C37H32ClF2N5O5/c1-37(2,3)50-36(49)23-9-11-24-21(15-23)10-13-29(24)44-35(48)31-17-30(34(47)41-18-20-8-12-27(39)28(40)14-20)43-33-25(19-42-45(31)33)32(46)16-22-6-4-5-7-26(22)38/h4-9,11-12,14-15,17,19,29H,10,13,16,18H2,1-3H3,(H,41,47)(H,44,48)/t29-/m0/s1
InChIKeyRVBRRUIUERXBLH-LJAQVGFWSA-N
XLogP6.39
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.14
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 146787070) is tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Cc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is RVBRRUIUERXBLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H32ClF2N5O5/c1-37(2,3)50-36(49)23-9-11-24-21(15-23)10-13-29(24)44-35(48)31-17-30(34(47)41-18-20-8-12-27(39)28(40)14-20)43-33-25(19-42-45(31)33)32(46)16-22-6-4-5-7-26(22)38/h4-9,11-12,14-15,17,19,29H,10,13,16,18H2,1-3H3,(H,41,47)(H,44,48)/t29-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 700.14 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 146787070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).