N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H22F3N7S — CID 58397912

IUPACN-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2C[C@H](C)C(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)[C@@H](C)C2)n1
InChIInChI=1S/C22H22F3N7S/c1-11-9-31(22-26-13(3)30-33-22)10-12(2)19(11)27-21-28-20-15(5-4-8-32(20)29-21)14-6-7-16(23)18(25)17(14)24/h4-8,11-12,19H,9-10H2,1-3H3,(H,27,29)/t11-,12-/m0/s1
InChIKeyYFYNKNHFTWHNTN-RYUDHWBXSA-N
MW473.53 g/mol
LogP4.55
Rot. Bonds4

About N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58397912) has the molecular formula C22H22F3N7S and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID58397912
Molecular FormulaC22H22F3N7S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC NameN-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2C[C@H](C)C(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)[C@@H](C)C2)n1
InChIInChI=1S/C22H22F3N7S/c1-11-9-31(22-26-13(3)30-33-22)10-12(2)19(11)27-21-28-20-15(5-4-8-32(20)29-21)14-6-7-16(23)18(25)17(14)24/h4-8,11-12,19H,9-10H2,1-3H3,(H,27,29)/t11-,12-/m0/s1
InChIKeyYFYNKNHFTWHNTN-RYUDHWBXSA-N
XLogP4.55
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58397912) is N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1nsc(N2C[C@H](C)C(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)[C@@H](C)C2)n1.
What is the InChIKey of N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is YFYNKNHFTWHNTN-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H22F3N7S/c1-11-9-31(22-26-13(3)30-33-22)10-12(2)19(11)27-21-28-20-15(5-4-8-32(20)29-21)14-6-7-16(23)18(25)17(14)24/h4-8,11-12,19H,9-10H2,1-3H3,(H,27,29)/t11-,12-/m0/s1.
What are the key properties of N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 473.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58397912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).