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

C30H30F2N6O4 — CID 58916653

IUPACtert-butyl (1S)-1-[[3-amino-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(N)cnn12
InChIInChI=1S/C30H30F2N6O4/c1-15-17-8-10-23(19(17)7-6-18(15)29(41)42-30(2,3)4)37-28(40)25-12-24(36-26-22(33)14-35-38(25)26)27(39)34-13-16-5-9-20(31)21(32)11-16/h5-7,9,11-12,14,23H,8,10,13,33H2,1-4H3,(H,34,39)(H,37,40)/t23-/m0/s1
InChIKeyLVCLWDBYYYTFNV-QHCPKHFHSA-N
MW576.60 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl (1S)-1-[[3-amino-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-amino-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916653) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-amino-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-amino-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916653
Molecular FormulaC30H30F2N6O4
Molecular Weight576.60 g/mol
Exact Mass576.23
IUPAC Nametert-butyl (1S)-1-[[3-amino-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(N)cnn12
InChIInChI=1S/C30H30F2N6O4/c1-15-17-8-10-23(19(17)7-6-18(15)29(41)42-30(2,3)4)37-28(40)25-12-24(36-26-22(33)14-35-38(25)26)27(39)34-13-16-5-9-20(31)21(32)11-16/h5-7,9,11-12,14,23H,8,10,13,33H2,1-4H3,(H,34,39)(H,37,40)/t23-/m0/s1
InChIKeyLVCLWDBYYYTFNV-QHCPKHFHSA-N
XLogP4.20
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S)-1-[[3-amino-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-amino-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-amino-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916653) is tert-butyl (1S)-1-[[3-amino-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-amino-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-amino-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(N)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-amino-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 LVCLWDBYYYTFNV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-15-17-8-10-23(19(17)7-6-18(15)29(41)42-30(2,3)4)37-28(40)25-12-24(36-26-22(33)14-35-38(25)26)27(39)34-13-16-5-9-20(31)21(32)11-16/h5-7,9,11-12,14,23H,8,10,13,33H2,1-4H3,(H,34,39)(H,37,40)/t23-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-amino-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-amino-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 576.60 g/mol, XLogP of 4.20, 6 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-amino-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 58916653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).