6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine

C22H23ClF3N5 — CID 175764845

IUPAC6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
SMILESCc1cc(Nc2nc(CC3CCN(Cc4cccc(Cl)c4F)CC3)c(F)cc2F)n[nH]1
InChIInChI=1S/C22H23ClF3N5/c1-13-9-20(30-29-13)28-22-18(25)11-17(24)19(27-22)10-14-5-7-31(8-6-14)12-15-3-2-4-16(23)21(15)26/h2-4,9,11,14H,5-8,10,12H2,1H3,(H2,27,28,29,30)
InChIKeyOPUQCCBEDZNLNN-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.38
Rot. Bonds6

About 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine

6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine (PubChem CID 175764845) has the molecular formula C22H23ClF3N5 and a molecular weight of 449.91 g/mol. Its IUPAC name is 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
PubChem CID175764845
Molecular FormulaC22H23ClF3N5
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Name6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
SMILESCc1cc(Nc2nc(CC3CCN(Cc4cccc(Cl)c4F)CC3)c(F)cc2F)n[nH]1
InChIInChI=1S/C22H23ClF3N5/c1-13-9-20(30-29-13)28-22-18(25)11-17(24)19(27-22)10-14-5-7-31(8-6-14)12-15-3-2-4-16(23)21(15)26/h2-4,9,11,14H,5-8,10,12H2,1H3,(H2,27,28,29,30)
InChIKeyOPUQCCBEDZNLNN-UHFFFAOYSA-N
XLogP5.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine (CID 175764845) is 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine is Cc1cc(Nc2nc(CC3CCN(Cc4cccc(Cl)c4F)CC3)c(F)cc2F)n[nH]1.
What is the InChIKey of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine?
The InChIKey is OPUQCCBEDZNLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5/c1-13-9-20(30-29-13)28-22-18(25)11-17(24)19(27-22)10-14-5-7-31(8-6-14)12-15-3-2-4-16(23)21(15)26/h2-4,9,11,14H,5-8,10,12H2,1H3,(H2,27,28,29,30).
What are the key properties of 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine?
6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine has a molecular weight of 449.91 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 175764845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).