N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline

About N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline

N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline (PubChem CID 145239199) has the molecular formula C24H27ClF2N6S and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name	N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
PubChem CID	145239199
Molecular Formula	C24H27ClF2N6S
Molecular Weight	505.04 g/mol
Exact Mass	504.17
IUPAC Name	N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
SMILES	FC(F)C1=NN=C(c2ccc(CN(SC3CCN(C4CNC4)CC3)c3cccc(Cl)c3)nc2)C1
InChI	InChI=1S/C24H27ClF2N6S/c25-17-2-1-3-19(10-17)33(34-21-6-8-32(9-7-21)20-13-28-14-20)15-18-5-4-16(12-29-18)22-11-23(24(26)27)31-30-22/h1-5,10,12,20-21,24,28H,6-9,11,13-15H2
InChIKey	TXKAQTGRUQEMRT-UHFFFAOYSA-N
XLogP	4.64
TPSA	56.12 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

The IUPAC name of N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline (CID 145239199) is N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline.

What is the SMILES notation for N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

The canonical SMILES for N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline is FC(F)C1=NN=C(c2ccc(CN(SC3CCN(C4CNC4)CC3)c3cccc(Cl)c3)nc2)C1.

What is the InChIKey of N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

The InChIKey is TXKAQTGRUQEMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6S/c25-17-2-1-3-19(10-17)33(34-21-6-8-32(9-7-21)20-13-28-14-20)15-18-5-4-16(12-29-18)22-11-23(24(26)27)31-30-22/h1-5,10,12,20-21,24,28H,6-9,11,13-15H2.

What are the key properties of N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline?

N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline has a molecular weight of 505.04 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 145239199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).