[2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C20H18ClF3N4O2 — CID 167436442

IUPAC[2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(NC2Cc3cc(Cl)cc(C(F)(F)F)c3C2)nc1)N1CCC12COC2
InChIInChI=1S/C20H18ClF3N4O2/c21-13-3-11-4-14(6-15(11)16(5-13)20(22,23)24)27-18-25-7-12(8-26-18)17(29)28-2-1-19(28)9-30-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,25,26,27)
InChIKeyPAEZZELSRNLXLT-UHFFFAOYSA-N
MW438.84 g/mol
LogP3.34
Rot. Bonds3

About [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 167436442) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID167436442
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name[2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(NC2Cc3cc(Cl)cc(C(F)(F)F)c3C2)nc1)N1CCC12COC2
InChIInChI=1S/C20H18ClF3N4O2/c21-13-3-11-4-14(6-15(11)16(5-13)20(22,23)24)27-18-25-7-12(8-26-18)17(29)28-2-1-19(28)9-30-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,25,26,27)
InChIKeyPAEZZELSRNLXLT-UHFFFAOYSA-N
XLogP3.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 167436442) is [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is O=C(c1cnc(NC2Cc3cc(Cl)cc(C(F)(F)F)c3C2)nc1)N1CCC12COC2.
What is the InChIKey of [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is PAEZZELSRNLXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c21-13-3-11-4-14(6-15(11)16(5-13)20(22,23)24)27-18-25-7-12(8-26-18)17(29)28-2-1-19(28)9-30-10-19/h3,5,7-8,14H,1-2,4,6,9-10H2,(H,25,26,27).
What are the key properties of [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 438.84 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-chloro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 167436442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).