1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H34ClF3N6O2 — CID 138610928

IUPAC1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)[C@@H](C(F)F)C1
InChIInChI=1S/C31H34ClF3N6O2/c1-19(33)30(42)40-14-15-41(26(17-40)28(34)35)29-22-11-13-39(25-10-4-7-20-6-3-9-23(32)27(20)25)16-24(22)36-31(37-29)43-18-21-8-5-12-38(21)2/h3-4,6-7,9-10,21,26,28H,1,5,8,11-18H2,2H3/t21-,26+/m0/s1
InChIKeyYLDXVNMNAFHUFX-HFZDXXHNSA-N
MW615.10 g/mol
LogP5.08
Rot. Bonds7

About 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 138610928) has the molecular formula C31H34ClF3N6O2 and a molecular weight of 615.10 g/mol. Its IUPAC name is 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID138610928
Molecular FormulaC31H34ClF3N6O2
Molecular Weight615.10 g/mol
Exact Mass614.24
IUPAC Name1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)[C@@H](C(F)F)C1
InChIInChI=1S/C31H34ClF3N6O2/c1-19(33)30(42)40-14-15-41(26(17-40)28(34)35)29-22-11-13-39(25-10-4-7-20-6-3-9-23(32)27(20)25)16-24(22)36-31(37-29)43-18-21-8-5-12-38(21)2/h3-4,6-7,9-10,21,26,28H,1,5,8,11-18H2,2H3/t21-,26+/m0/s1
InChIKeyYLDXVNMNAFHUFX-HFZDXXHNSA-N
XLogP5.08
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 138610928) is 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)[C@@H](C(F)F)C1.
What is the InChIKey of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is YLDXVNMNAFHUFX-HFZDXXHNSA-N. The full InChI is InChI=1S/C31H34ClF3N6O2/c1-19(33)30(42)40-14-15-41(26(17-40)28(34)35)29-22-11-13-39(25-10-4-7-20-6-3-9-23(32)27(20)25)16-24(22)36-31(37-29)43-18-21-8-5-12-38(21)2/h3-4,6-7,9-10,21,26,28H,1,5,8,11-18H2,2H3/t21-,26+/m0/s1.
What are the key properties of 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 615.10 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 138610928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).