(2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid

C28H29F5N8O4 — CID 134325989

IUPAC(2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)O)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C28H29F5N8O4/c1-2-23(42)40-8-7-39(13-17(40)3-5-34)25-19-4-6-38(22-11-35-10-20(30)24(22)28(31,32)33)14-21(19)36-26(37-25)45-15-18-9-16(29)12-41(18)27(43)44/h2,10-11,16-18H,1,3-4,6-9,12-15H2,(H,43,44)/t16-,17?,18+/m1/s1
InChIKeyRQXVWKSYLZSWPR-BLAYRMRBSA-N
MW636.58 g/mol
LogP3.18
Rot. Bonds7

About (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 134325989) has the molecular formula C28H29F5N8O4 and a molecular weight of 636.58 g/mol. Its IUPAC name is (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID134325989
Molecular FormulaC28H29F5N8O4
Molecular Weight636.58 g/mol
Exact Mass636.22
IUPAC Name(2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)O)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C28H29F5N8O4/c1-2-23(42)40-8-7-39(13-17(40)3-5-34)25-19-4-6-38(22-11-35-10-20(30)24(22)28(31,32)33)14-21(19)36-26(37-25)45-15-18-9-16(29)12-41(18)27(43)44/h2,10-11,16-18H,1,3-4,6-9,12-15H2,(H,43,44)/t16-,17?,18+/m1/s1
InChIKeyRQXVWKSYLZSWPR-BLAYRMRBSA-N
XLogP3.18
TPSA139.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 134325989) is (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)O)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N.
What is the InChIKey of (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is RQXVWKSYLZSWPR-BLAYRMRBSA-N. The full InChI is InChI=1S/C28H29F5N8O4/c1-2-23(42)40-8-7-39(13-17(40)3-5-34)25-19-4-6-38(22-11-35-10-20(30)24(22)28(31,32)33)14-21(19)36-26(37-25)45-15-18-9-16(29)12-41(18)27(43)44/h2,10-11,16-18H,1,3-4,6-9,12-15H2,(H,43,44)/t16-,17?,18+/m1/s1.
What are the key properties of (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 636.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134325989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).