3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride

C26H33ClF3N5O2 — CID 67435313

IUPAC3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1
InChIInChI=1S/C26H32F3N5O2.ClH/c27-26(28,29)21-5-2-1-4-19(21)22-6-3-13-33(22)25(36)20-16-31-34(24(20)17-7-8-17)18-10-14-32(15-11-18)23(35)9-12-30;/h1-2,4-5,16-18,22H,3,6-15,30H2;1H
InChIKeyHUVXTUHAVFEXGE-UHFFFAOYSA-N
MW540.03 g/mol
LogP4.69
Rot. Bonds6

About 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride

3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 67435313) has the molecular formula C26H33ClF3N5O2 and a molecular weight of 540.03 g/mol. Its IUPAC name is 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID67435313
Molecular FormulaC26H33ClF3N5O2
Molecular Weight540.03 g/mol
Exact Mass539.23
IUPAC Name3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.NCCC(=O)N1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1
InChIInChI=1S/C26H32F3N5O2.ClH/c27-26(28,29)21-5-2-1-4-19(21)22-6-3-13-33(22)25(36)20-16-31-34(24(20)17-7-8-17)18-10-14-32(15-11-18)23(35)9-12-30;/h1-2,4-5,16-18,22H,3,6-15,30H2;1H
InChIKeyHUVXTUHAVFEXGE-UHFFFAOYSA-N
XLogP4.69
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride (CID 67435313) is 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride is Cl.NCCC(=O)N1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1.
What is the InChIKey of 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is HUVXTUHAVFEXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2.ClH/c27-26(28,29)21-5-2-1-4-19(21)22-6-3-13-33(22)25(36)20-16-31-34(24(20)17-7-8-17)18-10-14-32(15-11-18)23(35)9-12-30;/h1-2,4-5,16-18,22H,3,6-15,30H2;1H.
What are the key properties of 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 540.03 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 67435313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).