N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C28H21ClF4N6 — CID 53354526

IUPACN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFc1ccc(-c2cc(-c3ccc(F)c(F)c3)c3nc(NC4CCN(c5ccnc(Cl)c5)CC4)nn3c2)cc1F
InChIInChI=1S/C28H21ClF4N6/c29-26-14-20(5-8-34-26)38-9-6-19(7-10-38)35-28-36-27-21(17-2-4-23(31)25(33)13-17)11-18(15-39(27)37-28)16-1-3-22(30)24(32)12-16/h1-5,8,11-15,19H,6-7,9-10H2,(H,35,37)
InChIKeyRPEQQHZZVRFWMS-UHFFFAOYSA-N
MW552.96 g/mol
LogP6.75
Rot. Bonds5

About N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 53354526) has the molecular formula C28H21ClF4N6 and a molecular weight of 552.96 g/mol. Its IUPAC name is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID53354526
Molecular FormulaC28H21ClF4N6
Molecular Weight552.96 g/mol
Exact Mass552.15
IUPAC NameN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFc1ccc(-c2cc(-c3ccc(F)c(F)c3)c3nc(NC4CCN(c5ccnc(Cl)c5)CC4)nn3c2)cc1F
InChIInChI=1S/C28H21ClF4N6/c29-26-14-20(5-8-34-26)38-9-6-19(7-10-38)35-28-36-27-21(17-2-4-23(31)25(33)13-17)11-18(15-39(27)37-28)16-1-3-22(30)24(32)12-16/h1-5,8,11-15,19H,6-7,9-10H2,(H,35,37)
InChIKeyRPEQQHZZVRFWMS-UHFFFAOYSA-N
XLogP6.75
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.96
LogP ≤ 56.75
H-Bond Donors ≤ 51
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 N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 53354526) is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Fc1ccc(-c2cc(-c3ccc(F)c(F)c3)c3nc(NC4CCN(c5ccnc(Cl)c5)CC4)nn3c2)cc1F.
What is the InChIKey of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is RPEQQHZZVRFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N6/c29-26-14-20(5-8-34-26)38-9-6-19(7-10-38)35-28-36-27-21(17-2-4-23(31)25(33)13-17)11-18(15-39(27)37-28)16-1-3-22(30)24(32)12-16/h1-5,8,11-15,19H,6-7,9-10H2,(H,35,37).
What are the key properties of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 552.96 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-6,8-bis(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 53354526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).