(3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol

C34H38F2N6O4 — CID 175815922

IUPAC(3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol
SMILESC#Cc1c(F)ccc2c1N([C@H]1COc3cnc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3C1)C[C@@H](O)C2
InChIInChI=1S/C34H38F2N6O4/c1-4-27-28(36)7-5-22-11-26(43)17-41(32(22)27)25-12-29-30(45-19-25)15-38-33(39-29)46-20-34(3)13-23(35)16-42(34)24-6-8-31(37-14-24)40-9-10-44-18-21(40)2/h1,5-8,14-15,21,23,25-26,43H,9-13,16-20H2,2-3H3/t21-,23-,25-,26+,34+/m1/s1
InChIKeyOZGBXHTUEGIVIG-CVELFEMLSA-N
MW632.71 g/mol
LogP3.33
Rot. Bonds6

About (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol

(3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol (PubChem CID 175815922) has the molecular formula C34H38F2N6O4 and a molecular weight of 632.71 g/mol. Its IUPAC name is (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol.

Molecular Properties

Compound Name(3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol
PubChem CID175815922
Molecular FormulaC34H38F2N6O4
Molecular Weight632.71 g/mol
Exact Mass632.29
IUPAC Name(3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol
SMILESC#Cc1c(F)ccc2c1N([C@H]1COc3cnc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3C1)C[C@@H](O)C2
InChIInChI=1S/C34H38F2N6O4/c1-4-27-28(36)7-5-22-11-26(43)17-41(32(22)27)25-12-29-30(45-19-25)15-38-33(39-29)46-20-34(3)13-23(35)16-42(34)24-6-8-31(37-14-24)40-9-10-44-18-21(40)2/h1,5-8,14-15,21,23,25-26,43H,9-13,16-20H2,2-3H3/t21-,23-,25-,26+,34+/m1/s1
InChIKeyOZGBXHTUEGIVIG-CVELFEMLSA-N
XLogP3.33
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol?
The IUPAC name of (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol (CID 175815922) is (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol.
What is the SMILES notation for (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol?
The canonical SMILES for (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol is C#Cc1c(F)ccc2c1N([C@H]1COc3cnc(OC[C@]4(C)C[C@@H](F)CN4c4ccc(N5CCOC[C@H]5C)nc4)nc3C1)C[C@@H](O)C2.
What is the InChIKey of (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol?
The InChIKey is OZGBXHTUEGIVIG-CVELFEMLSA-N. The full InChI is InChI=1S/C34H38F2N6O4/c1-4-27-28(36)7-5-22-11-26(43)17-41(32(22)27)25-12-29-30(45-19-25)15-38-33(39-29)46-20-34(3)13-23(35)16-42(34)24-6-8-31(37-14-24)40-9-10-44-18-21(40)2/h1,5-8,14-15,21,23,25-26,43H,9-13,16-20H2,2-3H3/t21-,23-,25-,26+,34+/m1/s1.
What are the key properties of (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol?
(3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol has a molecular weight of 632.71 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-ethynyl-7-fluoro-1-[(7R)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-7-yl]-3,4-dihydro-2H-quinolin-3-ol is sourced from PubChem (CID 175815922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).