5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C25H28Cl2FN5O — CID 11562455

IUPAC5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCN(CC4CC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H28Cl2FN5O/c1-15(23-20(26)4-5-21(28)24(23)27)34-22-10-17(11-30-25(22)29)18-12-31-33(14-18)19-6-8-32(9-7-19)13-16-2-3-16/h4-5,10-12,14-16,19H,2-3,6-9,13H2,1H3,(H2,29,30)
InChIKeyRJHKRVNPAODBRF-UHFFFAOYSA-N
MW504.44 g/mol
LogP6.16
Rot. Bonds7

About 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 11562455) has the molecular formula C25H28Cl2FN5O and a molecular weight of 504.44 g/mol. Its IUPAC name is 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID11562455
Molecular FormulaC25H28Cl2FN5O
Molecular Weight504.44 g/mol
Exact Mass503.17
IUPAC Name5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCN(CC4CC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H28Cl2FN5O/c1-15(23-20(26)4-5-21(28)24(23)27)34-22-10-17(11-30-25(22)29)18-12-31-33(14-18)19-6-8-32(9-7-19)13-16-2-3-16/h4-5,10-12,14-16,19H,2-3,6-9,13H2,1H3,(H2,29,30)
InChIKeyRJHKRVNPAODBRF-UHFFFAOYSA-N
XLogP6.16
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The IUPAC name of 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 11562455) is 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The canonical SMILES for 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCN(CC4CC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The InChIKey is RJHKRVNPAODBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O/c1-15(23-20(26)4-5-21(28)24(23)27)34-22-10-17(11-30-25(22)29)18-12-31-33(14-18)19-6-8-32(9-7-19)13-16-2-3-16/h4-5,10-12,14-16,19H,2-3,6-9,13H2,1H3,(H2,29,30).
What are the key properties of 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 504.44 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-4-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 11562455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).