N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine

C28H27F3N6O2 — CID 91295800

IUPACN-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine
SMILESCC1=CC(c2nc(-c3ccc(OC(F)(F)F)cc3)co2)=NC1CCCc1ccnc(NCc2ccnn2C)c1
InChIInChI=1S/C28H27F3N6O2/c1-18-14-24(27-36-25(17-38-27)20-6-8-22(9-7-20)39-28(29,30)31)35-23(18)5-3-4-19-10-12-32-26(15-19)33-16-21-11-13-34-37(21)2/h6-15,17,23H,3-5,16H2,1-2H3,(H,32,33)
InChIKeyOSFCZYBJSDYVMR-UHFFFAOYSA-N
MW536.56 g/mol
LogP6.12
Rot. Bonds10

About N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine

N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine (PubChem CID 91295800) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine
PubChem CID91295800
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine
SMILESCC1=CC(c2nc(-c3ccc(OC(F)(F)F)cc3)co2)=NC1CCCc1ccnc(NCc2ccnn2C)c1
InChIInChI=1S/C28H27F3N6O2/c1-18-14-24(27-36-25(17-38-27)20-6-8-22(9-7-20)39-28(29,30)31)35-23(18)5-3-4-19-10-12-32-26(15-19)33-16-21-11-13-34-37(21)2/h6-15,17,23H,3-5,16H2,1-2H3,(H,32,33)
InChIKeyOSFCZYBJSDYVMR-UHFFFAOYSA-N
XLogP6.12
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine (CID 91295800) is N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine is CC1=CC(c2nc(-c3ccc(OC(F)(F)F)cc3)co2)=NC1CCCc1ccnc(NCc2ccnn2C)c1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine?
The InChIKey is OSFCZYBJSDYVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-18-14-24(27-36-25(17-38-27)20-6-8-22(9-7-20)39-28(29,30)31)35-23(18)5-3-4-19-10-12-32-26(15-19)33-16-21-11-13-34-37(21)2/h6-15,17,23H,3-5,16H2,1-2H3,(H,32,33).
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine?
N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine has a molecular weight of 536.56 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-4-[3-[3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-2H-pyrrol-2-yl]propyl]pyridin-2-amine is sourced from PubChem (CID 91295800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).