1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

C22H22F3N7O3 — CID 56653272

IUPAC1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnc[nH]5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O3/c1-34-20-16(22(23,24)25)6-13(7-27-20)31-5-3-17-15(10-31)19(30-12-29-17)35-14-2-4-32(9-14)21(33)18-8-26-11-28-18/h6-8,11-12,14H,2-5,9-10H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeySMXQGKQTLCJHIN-AWEZNQCLSA-N
MW489.46 g/mol
LogP2.48
Rot. Bonds5

About 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 56653272) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
PubChem CID56653272
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnc[nH]5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O3/c1-34-20-16(22(23,24)25)6-13(7-27-20)31-5-3-17-15(10-31)19(30-12-29-17)35-14-2-4-32(9-14)21(33)18-8-26-11-28-18/h6-8,11-12,14H,2-5,9-10H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeySMXQGKQTLCJHIN-AWEZNQCLSA-N
XLogP2.48
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (CID 56653272) is 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnc[nH]5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is SMXQGKQTLCJHIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-34-20-16(22(23,24)25)6-13(7-27-20)31-5-3-17-15(10-31)19(30-12-29-17)35-14-2-4-32(9-14)21(33)18-8-26-11-28-18/h6-8,11-12,14H,2-5,9-10H2,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 489.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-yl-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56653272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).