2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol

C21H21ClF3N9O2 — CID 146305165

IUPAC2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C(C)CO)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C21H21ClF3N9O2/c1-12(10-35)34-9-17(19(30-34)21(23,24)25)29-20-26-6-15(7-27-20)14-3-4-16(22)18(5-14)36-13(2)8-33-11-28-31-32-33/h3-7,9,11-13,35H,8,10H2,1-2H3,(H,26,27,29)
InChIKeyLSIWGAHABKCMTP-UHFFFAOYSA-N
MW523.91 g/mol
LogP3.76
Rot. Bonds9

About 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol

2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (PubChem CID 146305165) has the molecular formula C21H21ClF3N9O2 and a molecular weight of 523.91 g/mol. Its IUPAC name is 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
PubChem CID146305165
Molecular FormulaC21H21ClF3N9O2
Molecular Weight523.91 g/mol
Exact Mass523.15
IUPAC Name2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C(C)CO)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C21H21ClF3N9O2/c1-12(10-35)34-9-17(19(30-34)21(23,24)25)29-20-26-6-15(7-27-20)14-3-4-16(22)18(5-14)36-13(2)8-33-11-28-31-32-33/h3-7,9,11-13,35H,8,10H2,1-2H3,(H,26,27,29)
InChIKeyLSIWGAHABKCMTP-UHFFFAOYSA-N
XLogP3.76
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The IUPAC name of 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (CID 146305165) is 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C(C)CO)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The InChIKey is LSIWGAHABKCMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N9O2/c1-12(10-35)34-9-17(19(30-34)21(23,24)25)29-20-26-6-15(7-27-20)14-3-4-16(22)18(5-14)36-13(2)8-33-11-28-31-32-33/h3-7,9,11-13,35H,8,10H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol has a molecular weight of 523.91 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 146305165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).