(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid

C33H25F6N5O4 — CID 146615244

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc2cc(F)ccc12
InChIInChI=1S/C33H25F6N5O4/c1-16-20-7-5-18(34)12-25(20)42-30(41-16)22-6-4-17(21-3-2-8-40-29(21)22)11-26(32(46)47)43-31(45)28-23(35)13-19(14-24(28)36)44-9-10-48-15-27(44)33(37,38)39/h2-8,12-14,26-27H,9-11,15H2,1H3,(H,43,45)(H,46,47)/t26-,27+/m0/s1
InChIKeyUSTJRHQYYYKNSG-RRPNLBNLSA-N
MW669.58 g/mol
LogP5.76
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615244) has the molecular formula C33H25F6N5O4 and a molecular weight of 669.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146615244
Molecular FormulaC33H25F6N5O4
Molecular Weight669.58 g/mol
Exact Mass669.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc2cc(F)ccc12
InChIInChI=1S/C33H25F6N5O4/c1-16-20-7-5-18(34)12-25(20)42-30(41-16)22-6-4-17(21-3-2-8-40-29(21)22)11-26(32(46)47)43-31(45)28-23(35)13-19(14-24(28)36)44-9-10-48-15-27(44)33(37,38)39/h2-8,12-14,26-27H,9-11,15H2,1H3,(H,43,45)(H,46,47)/t26-,27+/m0/s1
InChIKeyUSTJRHQYYYKNSG-RRPNLBNLSA-N
XLogP5.76
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid (CID 146615244) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid is Cc1nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc2cc(F)ccc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is USTJRHQYYYKNSG-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H25F6N5O4/c1-16-20-7-5-18(34)12-25(20)42-30(41-16)22-6-4-17(21-3-2-8-40-29(21)22)11-26(32(46)47)43-31(45)28-23(35)13-19(14-24(28)36)44-9-10-48-15-27(44)33(37,38)39/h2-8,12-14,26-27H,9-11,15H2,1H3,(H,43,45)(H,46,47)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 669.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).