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

C23H27F3N6O2 — CID 56650541

IUPACoxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Nc2ncnc3c2CN(c2cncc(C(F)(F)F)c2)CC3)C1
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)16-9-18(11-27-10-16)31-6-2-20-19(13-31)21(29-14-28-20)30-17-1-5-32(12-17)22(33)15-3-7-34-8-4-15/h9-11,14-15,17H,1-8,12-13H2,(H,28,29,30)/t17-/m0/s1
InChIKeyFWOFPNNODNYUBA-KRWDZBQOSA-N
MW476.50 g/mol
LogP2.89
Rot. Bonds4

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

oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 56650541) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID56650541
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Nameoxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Nc2ncnc3c2CN(c2cncc(C(F)(F)F)c2)CC3)C1
InChIInChI=1S/C23H27F3N6O2/c24-23(25,26)16-9-18(11-27-10-16)31-6-2-20-19(13-31)21(29-14-28-20)30-17-1-5-32(12-17)22(33)15-3-7-34-8-4-15/h9-11,14-15,17H,1-8,12-13H2,(H,28,29,30)/t17-/m0/s1
InChIKeyFWOFPNNODNYUBA-KRWDZBQOSA-N
XLogP2.89
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 56650541) is oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is O=C(C1CCOCC1)N1CC[C@H](Nc2ncnc3c2CN(c2cncc(C(F)(F)F)c2)CC3)C1.
What is the InChIKey of oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is FWOFPNNODNYUBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c24-23(25,26)16-9-18(11-27-10-16)31-6-2-20-19(13-31)21(29-14-28-20)30-17-1-5-32(12-17)22(33)15-3-7-34-8-4-15/h9-11,14-15,17H,1-8,12-13H2,(H,28,29,30)/t17-/m0/s1.
What are the key properties of oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56650541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).