N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine

C22H23F3N6 — CID 146369753

IUPACN-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine
SMILESC=N/C(=c1/cc(F)cc/c1=C/C)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C22H23F3N6/c1-4-14-5-6-15(23)9-16(14)21(26-3)30-8-7-13(2)17(11-30)19-10-18(20(24)25)29-22-27-12-28-31(19)22/h4-6,9-10,12-13,17,20H,3,7-8,11H2,1-2H3/b14-4-,21-16+/t13-,17-/m1/s1
InChIKeyWIBDQOOSRSWRBW-SVMPDZAFSA-N
MW428.46 g/mol
LogP2.89
Rot. Bonds4

About N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine

N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine (PubChem CID 146369753) has the molecular formula C22H23F3N6 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine
PubChem CID146369753
Molecular FormulaC22H23F3N6
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine
SMILESC=N/C(=c1/cc(F)cc/c1=C/C)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C22H23F3N6/c1-4-14-5-6-15(23)9-16(14)21(26-3)30-8-7-13(2)17(11-30)19-10-18(20(24)25)29-22-27-12-28-31(19)22/h4-6,9-10,12-13,17,20H,3,7-8,11H2,1-2H3/b14-4-,21-16+/t13-,17-/m1/s1
InChIKeyWIBDQOOSRSWRBW-SVMPDZAFSA-N
XLogP2.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine?
The IUPAC name of N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine (CID 146369753) is N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine.
What is the SMILES notation for N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine?
The canonical SMILES for N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine is C=N/C(=c1/cc(F)cc/c1=C/C)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine?
The InChIKey is WIBDQOOSRSWRBW-SVMPDZAFSA-N. The full InChI is InChI=1S/C22H23F3N6/c1-4-14-5-6-15(23)9-16(14)21(26-3)30-8-7-13(2)17(11-30)19-10-18(20(24)25)29-22-27-12-28-31(19)22/h4-6,9-10,12-13,17,20H,3,7-8,11H2,1-2H3/b14-4-,21-16+/t13-,17-/m1/s1.
What are the key properties of N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine?
N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine has a molecular weight of 428.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine is sourced from PubChem (CID 146369753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).