tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate

C23H28F3N5O4 — CID 57495313

IUPACtert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
SMILESCOc1ncc(N2CCc3ncnc(OC4CCN(C(=O)OC(C)(C)C)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C23H28F3N5O4/c1-22(2,3)35-21(32)31-7-5-15(11-31)34-19-16-12-30(8-6-18(16)28-13-29-19)14-9-17(23(24,25)26)20(33-4)27-10-14/h9-10,13,15H,5-8,11-12H2,1-4H3
InChIKeyBNFQASIMVPCXJW-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 57495313) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
PubChem CID57495313
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
SMILESCOc1ncc(N2CCc3ncnc(OC4CCN(C(=O)OC(C)(C)C)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C23H28F3N5O4/c1-22(2,3)35-21(32)31-7-5-15(11-31)34-19-16-12-30(8-6-18(16)28-13-29-19)14-9-17(23(24,25)26)20(33-4)27-10-14/h9-10,13,15H,5-8,11-12H2,1-4H3
InChIKeyBNFQASIMVPCXJW-UHFFFAOYSA-N
XLogP3.85
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate (CID 57495313) is tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate is COc1ncc(N2CCc3ncnc(OC4CCN(C(=O)OC(C)(C)C)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is BNFQASIMVPCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-22(2,3)35-21(32)31-7-5-15(11-31)34-19-16-12-30(8-6-18(16)28-13-29-19)14-9-17(23(24,25)26)20(33-4)27-10-14/h9-10,13,15H,5-8,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57495313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).