6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride

C21H27ClF3N5 — CID 90032450

IUPAC6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride
SMILESC[C@@H]1CCCN1c1cc(C2CCNCC2)cc(Nc2cc(C(F)(F)F)ccn2)n1.Cl
InChIInChI=1S/C21H26F3N5.ClH/c1-14-3-2-10-29(14)20-12-16(15-4-7-25-8-5-15)11-19(28-20)27-18-13-17(6-9-26-18)21(22,23)24;/h6,9,11-15,25H,2-5,7-8,10H2,1H3,(H,26,27,28);1H/t14-;/m1./s1
InChIKeyBUWUCYQWRDNJOK-PFEQFJNWSA-N
MW441.93 g/mol
LogP5.12
Rot. Bonds4

About 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride

6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride (PubChem CID 90032450) has the molecular formula C21H27ClF3N5 and a molecular weight of 441.93 g/mol. Its IUPAC name is 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride
PubChem CID90032450
Molecular FormulaC21H27ClF3N5
Molecular Weight441.93 g/mol
Exact Mass441.19
IUPAC Name6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride
SMILESC[C@@H]1CCCN1c1cc(C2CCNCC2)cc(Nc2cc(C(F)(F)F)ccn2)n1.Cl
InChIInChI=1S/C21H26F3N5.ClH/c1-14-3-2-10-29(14)20-12-16(15-4-7-25-8-5-15)11-19(28-20)27-18-13-17(6-9-26-18)21(22,23)24;/h6,9,11-15,25H,2-5,7-8,10H2,1H3,(H,26,27,28);1H/t14-;/m1./s1
InChIKeyBUWUCYQWRDNJOK-PFEQFJNWSA-N
XLogP5.12
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride?
The IUPAC name of 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride (CID 90032450) is 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride is C[C@@H]1CCCN1c1cc(C2CCNCC2)cc(Nc2cc(C(F)(F)F)ccn2)n1.Cl.
What is the InChIKey of 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride?
The InChIKey is BUWUCYQWRDNJOK-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H26F3N5.ClH/c1-14-3-2-10-29(14)20-12-16(15-4-7-25-8-5-15)11-19(28-20)27-18-13-17(6-9-26-18)21(22,23)24;/h6,9,11-15,25H,2-5,7-8,10H2,1H3,(H,26,27,28);1H/t14-;/m1./s1.
What are the key properties of 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride?
6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride has a molecular weight of 441.93 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-methylpyrrolidin-1-yl]-4-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 90032450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).