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

C34H27F3N6O5 — CID 58916602

IUPACmethyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3F)cnn12
InChIInChI=1S/C34H27F3N6O5/c1-17-19-10-12-26(21(19)9-8-20(17)34(47)48-2)41-33(46)29-14-28(32(45)38-15-18-7-11-23(35)25(37)13-18)40-30-22(16-39-43(29)30)31(44)42-27-6-4-3-5-24(27)36/h3-9,11,13-14,16,26H,10,12,15H2,1-2H3,(H,38,45)(H,41,46)(H,42,44)/t26-/m0/s1
InChIKeySSWJUHNFCKKQIT-SANMLTNESA-N
MW656.62 g/mol
LogP4.84
Rot. Bonds8

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

methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916602) has the molecular formula C34H27F3N6O5 and a molecular weight of 656.62 g/mol. Its IUPAC name is methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916602
Molecular FormulaC34H27F3N6O5
Molecular Weight656.62 g/mol
Exact Mass656.20
IUPAC Namemethyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3F)cnn12
InChIInChI=1S/C34H27F3N6O5/c1-17-19-10-12-26(21(19)9-8-20(17)34(47)48-2)41-33(46)29-14-28(32(45)38-15-18-7-11-23(35)25(37)13-18)40-30-22(16-39-43(29)30)31(44)42-27-6-4-3-5-24(27)36/h3-9,11,13-14,16,26H,10,12,15H2,1-2H3,(H,38,45)(H,41,46)(H,42,44)/t26-/m0/s1
InChIKeySSWJUHNFCKKQIT-SANMLTNESA-N
XLogP4.84
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]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 methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916602) is methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3F)cnn12.
What is the InChIKey of methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is SSWJUHNFCKKQIT-SANMLTNESA-N. The full InChI is InChI=1S/C34H27F3N6O5/c1-17-19-10-12-26(21(19)9-8-20(17)34(47)48-2)41-33(46)29-14-28(32(45)38-15-18-7-11-23(35)25(37)13-18)40-30-22(16-39-43(29)30)31(44)42-27-6-4-3-5-24(27)36/h3-9,11,13-14,16,26H,10,12,15H2,1-2H3,(H,38,45)(H,41,46)(H,42,44)/t26-/m0/s1.
What are the key properties of methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 656.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).