(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol

C17H19F6N5O — CID 176644516

IUPAC(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
SMILESO[C@@H]1C(F)=C(c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)CCC1F
InChIInChI=1S/C17H19F6N5O/c18-10-2-1-9(11(19)12(10)29)13-26-14(24-7-3-16(20,21)4-7)28-15(27-13)25-8-5-17(22,23)6-8/h7-8,10,12,29H,1-6H2,(H2,24,25,26,27,28)/t10?,12-/m0/s1
InChIKeyQDRUWRRQELSBTH-KFJBMODSSA-N
MW423.36 g/mol
LogP3.46
Rot. Bonds5

About (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol

(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol (PubChem CID 176644516) has the molecular formula C17H19F6N5O and a molecular weight of 423.36 g/mol. Its IUPAC name is (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
PubChem CID176644516
Molecular FormulaC17H19F6N5O
Molecular Weight423.36 g/mol
Exact Mass423.15
IUPAC Name(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
SMILESO[C@@H]1C(F)=C(c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)CCC1F
InChIInChI=1S/C17H19F6N5O/c18-10-2-1-9(11(19)12(10)29)13-26-14(24-7-3-16(20,21)4-7)28-15(27-13)25-8-5-17(22,23)6-8/h7-8,10,12,29H,1-6H2,(H2,24,25,26,27,28)/t10?,12-/m0/s1
InChIKeyQDRUWRRQELSBTH-KFJBMODSSA-N
XLogP3.46
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
The IUPAC name of (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol (CID 176644516) is (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
The canonical SMILES for (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol is O[C@@H]1C(F)=C(c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)CCC1F.
What is the InChIKey of (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
The InChIKey is QDRUWRRQELSBTH-KFJBMODSSA-N. The full InChI is InChI=1S/C17H19F6N5O/c18-10-2-1-9(11(19)12(10)29)13-26-14(24-7-3-16(20,21)4-7)28-15(27-13)25-8-5-17(22,23)6-8/h7-8,10,12,29H,1-6H2,(H2,24,25,26,27,28)/t10?,12-/m0/s1.
What are the key properties of (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol has a molecular weight of 423.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol is sourced from PubChem (CID 176644516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).