(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

C23H24ClF2N5O — CID 10647622

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-c1ccn[nH]1
InChIInChI=1S/C23H24ClF2N5O/c1-15-2-4-17(29-21(15)20-6-9-28-30-20)13-27-14-23(26)7-10-31(11-8-23)22(32)16-3-5-19(25)18(24)12-16/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3,(H,28,30)
InChIKeyJXXZENBEDPJPGF-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.31
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10647622) has the molecular formula C23H24ClF2N5O and a molecular weight of 459.93 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10647622
Molecular FormulaC23H24ClF2N5O
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-c1ccn[nH]1
InChIInChI=1S/C23H24ClF2N5O/c1-15-2-4-17(29-21(15)20-6-9-28-30-20)13-27-14-23(26)7-10-31(11-8-23)22(32)16-3-5-19(25)18(24)12-16/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3,(H,28,30)
InChIKeyJXXZENBEDPJPGF-UHFFFAOYSA-N
XLogP4.31
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 10647622) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-c1ccn[nH]1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is JXXZENBEDPJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O/c1-15-2-4-17(29-21(15)20-6-9-28-30-20)13-27-14-23(26)7-10-31(11-8-23)22(32)16-3-5-19(25)18(24)12-16/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3,(H,28,30).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 459.93 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10647622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).