3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C22H23F3N6O — CID 95813432

IUPAC3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)N1CCC[C@@H]1c1ccc(Nc2ccccn2)cn1
InChIInChI=1S/C22H23F3N6O/c1-15-13-19(22(23,24)25)29-31(15)12-9-21(32)30-11-4-5-18(30)17-8-7-16(14-27-17)28-20-6-2-3-10-26-20/h2-3,6-8,10,13-14,18H,4-5,9,11-12H2,1H3,(H,26,28)/t18-/m1/s1
InChIKeyCHNUQNRGUVLXOM-GOSISDBHSA-N
MW444.46 g/mol
LogP4.50
Rot. Bonds6

About 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95813432) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95813432
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)N1CCC[C@@H]1c1ccc(Nc2ccccn2)cn1
InChIInChI=1S/C22H23F3N6O/c1-15-13-19(22(23,24)25)29-31(15)12-9-21(32)30-11-4-5-18(30)17-8-7-16(14-27-17)28-20-6-2-3-10-26-20/h2-3,6-8,10,13-14,18H,4-5,9,11-12H2,1H3,(H,26,28)/t18-/m1/s1
InChIKeyCHNUQNRGUVLXOM-GOSISDBHSA-N
XLogP4.50
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 95813432) is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCC[C@@H]1c1ccc(Nc2ccccn2)cn1.
What is the InChIKey of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is CHNUQNRGUVLXOM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-15-13-19(22(23,24)25)29-31(15)12-9-21(32)30-11-4-5-18(30)17-8-7-16(14-27-17)28-20-6-2-3-10-26-20/h2-3,6-8,10,13-14,18H,4-5,9,11-12H2,1H3,(H,26,28)/t18-/m1/s1.
What are the key properties of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 444.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95813432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).