1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C26H31F3N6O4 — CID 56651219

IUPAC1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N6O4/c1-16(36)33-7-3-17(4-8-33)25(37)35-9-5-19(13-35)39-23-20-14-34(10-6-22(20)31-15-32-23)18-11-21(26(27,28)29)24(38-2)30-12-18/h11-12,15,17,19H,3-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyUTPFCXCDOVQPRX-IBGZPJMESA-N
MW548.57 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 56651219) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID56651219
Molecular FormulaC26H31F3N6O4
Molecular Weight548.57 g/mol
Exact Mass548.24
IUPAC Name1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N6O4/c1-16(36)33-7-3-17(4-8-33)25(37)35-9-5-19(13-35)39-23-20-14-34(10-6-22(20)31-15-32-23)18-11-21(26(27,28)29)24(38-2)30-12-18/h11-12,15,17,19H,3-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyUTPFCXCDOVQPRX-IBGZPJMESA-N
XLogP2.70
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 56651219) is 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is UTPFCXCDOVQPRX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31F3N6O4/c1-16(36)33-7-3-17(4-8-33)25(37)35-9-5-19(13-35)39-23-20-14-34(10-6-22(20)31-15-32-23)18-11-21(26(27,28)29)24(38-2)30-12-18/h11-12,15,17,19H,3-10,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 548.57 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56651219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).