2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

C24H20F7N5O6 — CID 136962238

IUPAC2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN5O2.2C2HF3O2/c1-28-17-8-12(13-9-23-24-10-13)7-15-18(17)25-19(26-20(15)27)16(22)6-11-3-2-4-14(21)5-11;2*3-2(4,5)1(6)7/h2-5,7-10,16H,6,22H2,1H3,(H,23,24)(H,25,26,27);2*(H,6,7)/t16-;;/m1../s1
InChIKeyHTYIADDAIHBEJT-GGMCWBHBSA-N
MW607.44 g/mol
LogP3.97
Rot. Bonds5

About 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 136962238) has the molecular formula C24H20F7N5O6 and a molecular weight of 607.44 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID136962238
Molecular FormulaC24H20F7N5O6
Molecular Weight607.44 g/mol
Exact Mass607.13
IUPAC Name2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN5O2.2C2HF3O2/c1-28-17-8-12(13-9-23-24-10-13)7-15-18(17)25-19(26-20(15)27)16(22)6-11-3-2-4-14(21)5-11;2*3-2(4,5)1(6)7/h2-5,7-10,16H,6,22H2,1H3,(H,23,24)(H,25,26,27);2*(H,6,7)/t16-;;/m1../s1
InChIKeyHTYIADDAIHBEJT-GGMCWBHBSA-N
XLogP3.97
TPSA184.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.44
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894316
2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894305
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962194
(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]ethanamine
CID 58164226
(2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)
CID 117075491
(2R)-N-[2-acetamido-5-(1H-pyrazol-4-yl)phenyl]-2-amino-3-(3-fluorophenyl)propanamide
CID 117074618
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136962204
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
2-amino-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 118625559
2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 117075346
2-(3-fluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]ethanamine
CID 77219863

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 136962238) is 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTYIADDAIHBEJT-GGMCWBHBSA-N. The full InChI is InChI=1S/C20H18FN5O2.2C2HF3O2/c1-28-17-8-12(13-9-23-24-10-13)7-15-18(17)25-19(26-20(15)27)16(22)6-11-3-2-4-14(21)5-11;2*3-2(4,5)1(6)7/h2-5,7-10,16H,6,22H2,1H3,(H,23,24)(H,25,26,27);2*(H,6,7)/t16-;;/m1../s1.
What are the key properties of 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 607.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 136962238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).