4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride

C19H21ClF3N7O — CID 24964642

IUPAC4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.NC1(C(=O)NCc2ccc(C(F)(F)F)nc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20F3N7O.ClH/c20-19(21,22)14-2-1-12(9-25-14)10-26-17(30)18(23)4-7-29(8-5-18)16-13-3-6-24-15(13)27-11-28-16;/h1-3,6,9,11H,4-5,7-8,10,23H2,(H,26,30)(H,24,27,28);1H
InChIKeyGNKQIQCIRVJNJU-UHFFFAOYSA-N
MW455.87 g/mol
LogP2.41
Rot. Bonds4

About 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride

4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 24964642) has the molecular formula C19H21ClF3N7O and a molecular weight of 455.87 g/mol. Its IUPAC name is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID24964642
Molecular FormulaC19H21ClF3N7O
Molecular Weight455.87 g/mol
Exact Mass455.14
IUPAC Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCl.NC1(C(=O)NCc2ccc(C(F)(F)F)nc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H20F3N7O.ClH/c20-19(21,22)14-2-1-12(9-25-14)10-26-17(30)18(23)4-7-29(8-5-18)16-13-3-6-24-15(13)27-11-28-16;/h1-3,6,9,11H,4-5,7-8,10,23H2,(H,26,30)(H,24,27,28);1H
InChIKeyGNKQIQCIRVJNJU-UHFFFAOYSA-N
XLogP2.41
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride (CID 24964642) is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride is Cl.NC1(C(=O)NCc2ccc(C(F)(F)F)nc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is GNKQIQCIRVJNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O.ClH/c20-19(21,22)14-2-1-12(9-25-14)10-26-17(30)18(23)4-7-29(8-5-18)16-13-3-6-24-15(13)27-11-28-16;/h1-3,6,9,11H,4-5,7-8,10,23H2,(H,26,30)(H,24,27,28);1H.
What are the key properties of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride?
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 455.87 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 24964642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).