prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C30H25F4N5O5 — CID 59461112

IUPACprop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C30H25F4N5O5/c1-3-11-43-29(42)20-7-8-21-19(16(20)2)9-10-23(21)38-28(41)25-13-24(37-26-22(31)15-36-39(25)26)27(40)35-14-17-5-4-6-18(12-17)44-30(32,33)34/h3-8,12-13,15,23H,1,9-11,14H2,2H3,(H,35,40)(H,38,41)/t23-/m0/s1
InChIKeyWIYORGLWPMMINV-QHCPKHFHSA-N
MW611.55 g/mol
LogP4.77
Rot. Bonds9

About prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461112) has the molecular formula C30H25F4N5O5 and a molecular weight of 611.55 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461112
Molecular FormulaC30H25F4N5O5
Molecular Weight611.55 g/mol
Exact Mass611.18
IUPAC Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C30H25F4N5O5/c1-3-11-43-29(42)20-7-8-21-19(16(20)2)9-10-23(21)38-28(41)25-13-24(37-26-22(31)15-36-39(25)26)27(40)35-14-17-5-4-6-18(12-17)44-30(32,33)34/h3-8,12-13,15,23H,1,9-11,14H2,2H3,(H,35,40)(H,38,41)/t23-/m0/s1
InChIKeyWIYORGLWPMMINV-QHCPKHFHSA-N
XLogP4.77
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461112) is prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is WIYORGLWPMMINV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H25F4N5O5/c1-3-11-43-29(42)20-7-8-21-19(16(20)2)9-10-23(21)38-28(41)25-13-24(37-26-22(31)15-36-39(25)26)27(40)35-14-17-5-4-6-18(12-17)44-30(32,33)34/h3-8,12-13,15,23H,1,9-11,14H2,2H3,(H,35,40)(H,38,41)/t23-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 611.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).