5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine

C28H32ClF3N10O2 — CID 135341908

IUPAC5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCOCC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C28H32ClF3N10O2/c1-18(15-41-17-35-38-39-41)44-25-12-19(2-3-23(25)29)20-13-33-27(34-14-20)36-24-16-42(37-26(24)28(30,31)32)22-4-8-40(9-5-22)21-6-10-43-11-7-21/h2-3,12-14,16-18,21-22H,4-11,15H2,1H3,(H,33,34,36)
InChIKeyKRPFBRADNLJEHU-UHFFFAOYSA-N
MW633.08 g/mol
LogP5.03
Rot. Bonds9

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 135341908) has the molecular formula C28H32ClF3N10O2 and a molecular weight of 633.08 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID135341908
Molecular FormulaC28H32ClF3N10O2
Molecular Weight633.08 g/mol
Exact Mass632.24
IUPAC Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCOCC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C28H32ClF3N10O2/c1-18(15-41-17-35-38-39-41)44-25-12-19(2-3-23(25)29)20-13-33-27(34-14-20)36-24-16-42(37-26(24)28(30,31)32)22-4-8-40(9-5-22)21-6-10-43-11-7-21/h2-3,12-14,16-18,21-22H,4-11,15H2,1H3,(H,33,34,36)
InChIKeyKRPFBRADNLJEHU-UHFFFAOYSA-N
XLogP5.03
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.08
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (CID 135341908) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCOCC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is KRPFBRADNLJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N10O2/c1-18(15-41-17-35-38-39-41)44-25-12-19(2-3-23(25)29)20-13-33-27(34-14-20)36-24-16-42(37-26(24)28(30,31)32)22-4-8-40(9-5-22)21-6-10-43-11-7-21/h2-3,12-14,16-18,21-22H,4-11,15H2,1H3,(H,33,34,36).
What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 633.08 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135341908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).