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

C33H32F2N6O5 — CID 59460964

IUPACprop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)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)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12
InChIInChI=1S/C33H32F2N6O5/c1-3-12-46-33(44)22-5-6-23-21(19(22)2)7-9-26(23)39-32(43)29-16-27(38-30-25(35)18-37-41(29)30)31(42)36-17-20-4-8-24(34)28(15-20)40-10-13-45-14-11-40/h3-6,8,15-16,18,26H,1,7,9-14,17H2,2H3,(H,36,42)(H,39,43)/t26-/m0/s1
InChIKeyORSGULZXGPWEQD-SANMLTNESA-N
MW630.65 g/mol
LogP3.84
Rot. Bonds9

About prop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)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-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460964) has the molecular formula C33H32F2N6O5 and a molecular weight of 630.65 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)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-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460964
Molecular FormulaC33H32F2N6O5
Molecular Weight630.65 g/mol
Exact Mass630.24
IUPAC Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)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)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12
InChIInChI=1S/C33H32F2N6O5/c1-3-12-46-33(44)22-5-6-23-21(19(22)2)7-9-26(23)39-32(43)29-16-27(38-30-25(35)18-37-41(29)30)31(42)36-17-20-4-8-24(34)28(15-20)40-10-13-45-14-11-40/h3-6,8,15-16,18,26H,1,7,9-14,17H2,2H3,(H,36,42)(H,39,43)/t26-/m0/s1
InChIKeyORSGULZXGPWEQD-SANMLTNESA-N
XLogP3.84
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(4-fluoro-3-morpholin-4-ylphenyl)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-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460964) is prop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)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-[(4-fluoro-3-morpholin-4-ylphenyl)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-[(4-fluoro-3-morpholin-4-ylphenyl)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)NCc2ccc(F)c(N3CCOCC3)c2)nc2c(F)cnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is ORSGULZXGPWEQD-SANMLTNESA-N. The full InChI is InChI=1S/C33H32F2N6O5/c1-3-12-46-33(44)22-5-6-23-21(19(22)2)7-9-26(23)39-32(43)29-16-27(38-30-25(35)18-37-41(29)30)31(42)36-17-20-4-8-24(34)28(15-20)40-10-13-45-14-11-40/h3-6,8,15-16,18,26H,1,7,9-14,17H2,2H3,(H,36,42)(H,39,43)/t26-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)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-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 630.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[3-fluoro-5-[(4-fluoro-3-morpholin-4-ylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).