pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C38H38F4N6O6 — CID 146614382

IUPACpentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C38H38F4N6O6/c1-5-24(6-2)54-36(51)28(45-34(49)32-21(3)16-23(18-27(32)39)47-14-15-53-20-31(47)38(40,41)42)17-22-9-10-29(33-25(22)8-7-12-44-33)48-35(50)26-11-13-43-19-30(26)46(4)37(48)52/h7-13,16,18-19,24,28,31H,5-6,14-15,17,20H2,1-4H3,(H,45,49)/t28-,31+/m0/s1
InChIKeyJCEMFECQHJSBIP-QCENPCRXSA-N
MW750.75 g/mol
LogP4.92
Rot. Bonds10

About pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146614382) has the molecular formula C38H38F4N6O6 and a molecular weight of 750.75 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146614382
Molecular FormulaC38H38F4N6O6
Molecular Weight750.75 g/mol
Exact Mass750.28
IUPAC Namepentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C38H38F4N6O6/c1-5-24(6-2)54-36(51)28(45-34(49)32-21(3)16-23(18-27(32)39)47-14-15-53-20-31(47)38(40,41)42)17-22-9-10-29(33-25(22)8-7-12-44-33)48-35(50)26-11-13-43-19-30(26)46(4)37(48)52/h7-13,16,18-19,24,28,31H,5-6,14-15,17,20H2,1-4H3,(H,45,49)/t28-,31+/m0/s1
InChIKeyJCEMFECQHJSBIP-QCENPCRXSA-N
XLogP4.92
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.75
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Emvistegrast
CID 146614402
2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide
CID 171920691
US11116760, Example 356
CID 146566620
US11116760, Example 105
CID 146566768
US11116760, Example 101
CID 146566773
US11116760, Example 136
CID 146566803
US11116760, Example 94
CID 146566832
US11116760, Example 131
CID 146566851
US11116760, Example 406
CID 146566895
US11116760, Example 137
CID 146566911
US11116760, Example 404
CID 146566933
US11116760, Example 402
CID 146566999

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146614382) is pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is CCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is JCEMFECQHJSBIP-QCENPCRXSA-N. The full InChI is InChI=1S/C38H38F4N6O6/c1-5-24(6-2)54-36(51)28(45-34(49)32-21(3)16-23(18-27(32)39)47-14-15-53-20-31(47)38(40,41)42)17-22-9-10-29(33-25(22)8-7-12-44-33)48-35(50)26-11-13-43-19-30(26)46(4)37(48)52/h7-13,16,18-19,24,28,31H,5-6,14-15,17,20H2,1-4H3,(H,45,49)/t28-,31+/m0/s1.
What are the key properties of pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 750.75 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).