(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid

C33H29ClF2N4O4 — CID 146615014

IUPAC(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H]1COCCN1c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C33H29ClF2N4O4/c1-18(2)29-17-44-11-10-40(29)21-14-26(35)30(27(36)15-21)32(41)39-28(33(42)43)13-20-6-8-24(31-22(20)4-3-9-38-31)23-7-5-19(16-37)12-25(23)34/h3-9,12,14-15,18,28-29H,10-11,13,17H2,1-2H3,(H,39,41)(H,42,43)/t28-,29+/m0/s1
InChIKeyYKIXQVNPOXEVKW-URLMMPGGSA-N
MW619.07 g/mol
LogP5.99
Rot. Bonds8

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146615014) has the molecular formula C33H29ClF2N4O4 and a molecular weight of 619.07 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146615014
Molecular FormulaC33H29ClF2N4O4
Molecular Weight619.07 g/mol
Exact Mass618.18
IUPAC Name(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H]1COCCN1c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C33H29ClF2N4O4/c1-18(2)29-17-44-11-10-40(29)21-14-26(35)30(27(36)15-21)32(41)39-28(33(42)43)13-20-6-8-24(31-22(20)4-3-9-38-31)23-7-5-19(16-37)12-25(23)34/h3-9,12,14-15,18,28-29H,10-11,13,17H2,1-2H3,(H,39,41)(H,42,43)/t28-,29+/m0/s1
InChIKeyYKIXQVNPOXEVKW-URLMMPGGSA-N
XLogP5.99
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid (CID 146615014) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid is CC(C)[C@H]1COCCN1c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3Cl)c3ncccc23)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is YKIXQVNPOXEVKW-URLMMPGGSA-N. The full InChI is InChI=1S/C33H29ClF2N4O4/c1-18(2)29-17-44-11-10-40(29)21-14-26(35)30(27(36)15-21)32(41)39-28(33(42)43)13-20-6-8-24(31-22(20)4-3-9-38-31)23-7-5-19(16-37)12-25(23)34/h3-9,12,14-15,18,28-29H,10-11,13,17H2,1-2H3,(H,39,41)(H,42,43)/t28-,29+/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 619.07 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146615014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).