2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C46H42F4N8O3 — CID 158016812

IUPAC2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4ccc(F)c(C(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C27H22F4N4O2.C19H20N4O/c1-15-6-8-18-22(12-15)33-24(19-4-2-3-5-23(19)36)34-25(18)35-11-10-17(14-35)32-26(37)16-7-9-21(28)20(13-16)27(29,30)31;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-9,12-13,17,36H,10-11,14H2,1H3,(H,32,37);2-7,10,13,24H,8-9,11,20H2,1H3/t17-;13-/m11/s1
InChIKeyFFOOHEWNJWAJOM-GFJIOCRJSA-N
MW830.89 g/mol
LogP8.33
Rot. Bonds6

About 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 158016812) has the molecular formula C46H42F4N8O3 and a molecular weight of 830.89 g/mol. Its IUPAC name is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID158016812
Molecular FormulaC46H42F4N8O3
Molecular Weight830.89 g/mol
Exact Mass830.33
IUPAC Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4ccc(F)c(C(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C27H22F4N4O2.C19H20N4O/c1-15-6-8-18-22(12-15)33-24(19-4-2-3-5-23(19)36)34-25(18)35-11-10-17(14-35)32-26(37)16-7-9-21(28)20(13-16)27(29,30)31;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-9,12-13,17,36H,10-11,14H2,1H3,(H,32,37);2-7,10,13,24H,8-9,11,20H2,1H3/t17-;13-/m11/s1
InChIKeyFFOOHEWNJWAJOM-GFJIOCRJSA-N
XLogP8.33
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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IMD-biphenylA
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IMD-biphenylC
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 158016812) is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4ccc(F)c(C(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is FFOOHEWNJWAJOM-GFJIOCRJSA-N. The full InChI is InChI=1S/C27H22F4N4O2.C19H20N4O/c1-15-6-8-18-22(12-15)33-24(19-4-2-3-5-23(19)36)34-25(18)35-11-10-17(14-35)32-26(37)16-7-9-21(28)20(13-16)27(29,30)31;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-9,12-13,17,36H,10-11,14H2,1H3,(H,32,37);2-7,10,13,24H,8-9,11,20H2,1H3/t17-;13-/m11/s1.
What are the key properties of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 830.89 g/mol, XLogP of 8.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158016812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).