7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H19ClF2N6 — CID 155804505

IUPAC7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1
InChIInChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKeyMSZCFMHHPOAAQM-ZDUSSCGKSA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds4

About 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 155804505) has the molecular formula C18H19ClF2N6 and a molecular weight of 392.84 g/mol. Its IUPAC name is 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID155804505
Molecular FormulaC18H19ClF2N6
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1
InChIInChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKeyMSZCFMHHPOAAQM-ZDUSSCGKSA-N
XLogP3.80
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 155804505) is 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1.
What is the InChIKey of 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MSZCFMHHPOAAQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 392.84 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-1-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155804505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).