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]piperazin-1-yl]ethanone

C25H30F3N7O4 — CID 57495360

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]piperazin-1-yl]ethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C25H30F3N7O4/c1-16(36)32-7-9-33(10-8-32)24(37)35-5-3-18(13-35)39-22-19-14-34(6-4-21(19)30-15-31-22)17-11-20(25(26,27)28)23(38-2)29-12-17/h11-12,15,18H,3-10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyUEZREULMQXINQK-SFHVURJKSA-N
MW549.55 g/mol
LogP2.20
Rot. Bonds4

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]piperazin-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]piperazin-1-yl]ethanone (PubChem CID 57495360) has the molecular formula C25H30F3N7O4 and a molecular weight of 549.55 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]piperazin-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]piperazin-1-yl]ethanone
PubChem CID57495360
Molecular FormulaC25H30F3N7O4
Molecular Weight549.55 g/mol
Exact Mass549.23
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]piperazin-1-yl]ethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C25H30F3N7O4/c1-16(36)32-7-9-33(10-8-32)24(37)35-5-3-18(13-35)39-22-19-14-34(6-4-21(19)30-15-31-22)17-11-20(25(26,27)28)23(38-2)29-12-17/h11-12,15,18H,3-10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyUEZREULMQXINQK-SFHVURJKSA-N
XLogP2.20
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 52.20
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]piperazin-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]piperazin-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]piperazin-1-yl]ethanone (CID 57495360) 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]piperazin-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]piperazin-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]piperazin-1-yl]ethanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(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]piperazin-1-yl]ethanone?
The InChIKey is UEZREULMQXINQK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30F3N7O4/c1-16(36)32-7-9-33(10-8-32)24(37)35-5-3-18(13-35)39-22-19-14-34(6-4-21(19)30-15-31-22)17-11-20(25(26,27)28)23(38-2)29-12-17/h11-12,15,18H,3-10,13-14H2,1-2H3/t18-/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]piperazin-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]piperazin-1-yl]ethanone has a molecular weight of 549.55 g/mol, XLogP of 2.20, 4 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]piperazin-1-yl]ethanone is sourced from PubChem (CID 57495360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).