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

C23H29F4N5 — CID 90032623

IUPAC4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
SMILESC[C@@H]1CCCN1c1cc(C2CCN(CCF)CC2)cc(Nc2cc(C(F)(F)F)ccn2)n1
InChIInChI=1S/C23H29F4N5/c1-16-3-2-9-32(16)22-14-18(17-5-10-31(11-6-17)12-7-24)13-21(30-22)29-20-15-19(4-8-28-20)23(25,26)27/h4,8,13-17H,2-3,5-7,9-12H2,1H3,(H,28,29,30)/t16-/m1/s1
InChIKeyMWJAYGVCPXZSOK-MRXNPFEDSA-N
MW451.51 g/mol
LogP5.38
Rot. Bonds6

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

4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine (PubChem CID 90032623) has the molecular formula C23H29F4N5 and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
PubChem CID90032623
Molecular FormulaC23H29F4N5
Molecular Weight451.51 g/mol
Exact Mass451.24
IUPAC Name4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
SMILESC[C@@H]1CCCN1c1cc(C2CCN(CCF)CC2)cc(Nc2cc(C(F)(F)F)ccn2)n1
InChIInChI=1S/C23H29F4N5/c1-16-3-2-9-32(16)22-14-18(17-5-10-31(11-6-17)12-7-24)13-21(30-22)29-20-15-19(4-8-28-20)23(25,26)27/h4,8,13-17H,2-3,5-7,9-12H2,1H3,(H,28,29,30)/t16-/m1/s1
InChIKeyMWJAYGVCPXZSOK-MRXNPFEDSA-N
XLogP5.38
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine (CID 90032623) is 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine is C[C@@H]1CCCN1c1cc(C2CCN(CCF)CC2)cc(Nc2cc(C(F)(F)F)ccn2)n1.
What is the InChIKey of 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
The InChIKey is MWJAYGVCPXZSOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29F4N5/c1-16-3-2-9-32(16)22-14-18(17-5-10-31(11-6-17)12-7-24)13-21(30-22)29-20-15-19(4-8-28-20)23(25,26)27/h4,8,13-17H,2-3,5-7,9-12H2,1H3,(H,28,29,30)/t16-/m1/s1.
What are the key properties of 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine?
4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine has a molecular weight of 451.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 90032623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).