ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C35H41F3N6O7 — CID 156638587

IUPACethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCC.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(C)(F)F)cc1F
InChIInChI=1S/C33H35F3N6O7.C2H6/c1-6-49-31(45)23(39-29(43)27-18(2)11-20(13-22(27)34)41-9-10-48-17-25(41)33(3,35)36)12-19-7-8-26(37-15-19)42-30(44)28-24(40(4)32(42)46)14-21(47-5)16-38-28;1-2/h7-8,11,13-16,23,25H,6,9-10,12,17H2,1-5H3,(H,39,43);1-2H3/t23-,25+;/m0./s1
InChIKeyCTSHONNKRUSMDH-LMIIKYDLSA-N
MW714.74 g/mol
LogP3.73
Rot. Bonds10

About ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 156638587) has the molecular formula C35H41F3N6O7 and a molecular weight of 714.74 g/mol. Its IUPAC name is ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
PubChem CID156638587
Molecular FormulaC35H41F3N6O7
Molecular Weight714.74 g/mol
Exact Mass714.30
IUPAC Nameethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCC.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(C)(F)F)cc1F
InChIInChI=1S/C33H35F3N6O7.C2H6/c1-6-49-31(45)23(39-29(43)27-18(2)11-20(13-22(27)34)41-9-10-48-17-25(41)33(3,35)36)12-19-7-8-26(37-15-19)42-30(44)28-24(40(4)32(42)46)14-21(47-5)16-38-28;1-2/h7-8,11,13-16,23,25H,6,9-10,12,17H2,1-5H3,(H,39,43);1-2H3/t23-,25+;/m0./s1
InChIKeyCTSHONNKRUSMDH-LMIIKYDLSA-N
XLogP3.73
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate with MolForge

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Related Compounds

US9656988, Example 124
CID 118114793
(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
CID 102594250
(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 102594253
US11116760, Example 428
CID 146614485
US11116760, Example 429
CID 146614737
US11116760, Example 415
CID 146614758
2-[2-(Difluoromethoxy)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridin-3-yl]phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one
CID 44183075
2-(5-(5-(2-(Dimethylamino)ethoxy)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate
CID 68096437
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
CID 68899639
6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate
CID 87192076
N-[5-[1-[4-(1-methylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]-2-pyridinyl]acetamide;8-[3-(2-morpholin-4-ylethoxy)anilino]-6-(2,2,2-trifluoroethylamino)-2H-2,7-naphthyridin-1-one
CID 87192323
ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethoxycarbonyl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 87547523

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The IUPAC name of ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 156638587) is ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The canonical SMILES for ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is CC.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(C)(F)F)cc1F.
What is the InChIKey of ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
The InChIKey is CTSHONNKRUSMDH-LMIIKYDLSA-N. The full InChI is InChI=1S/C33H35F3N6O7.C2H6/c1-6-49-31(45)23(39-29(43)27-18(2)11-20(13-22(27)34)41-9-10-48-17-25(41)33(3,35)36)12-19-7-8-26(37-15-19)42-30(44)28-24(40(4)32(42)46)14-21(47-5)16-38-28;1-2/h7-8,11,13-16,23,25H,6,9-10,12,17H2,1-5H3,(H,39,43);1-2H3/t23-,25+;/m0./s1.
What are the key properties of ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 714.74 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2S)-2-[[4-[(3R)-3-(1,1-difluoroethyl)morpholin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 156638587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).