4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide

C21H21Cl2FN6O2 — CID 11547471

IUPAC4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide
SMILESCC(Oc1cc(-c2cnn(C3CNC(C(N)=O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN6O2/c1-10(18-14(22)2-3-15(24)19(18)23)32-17-4-11(6-28-20(17)25)12-7-29-30(9-12)13-5-16(21(26)31)27-8-13/h2-4,6-7,9-10,13,16,27H,5,8H2,1H3,(H2,25,28)(H2,26,31)
InChIKeyXROAFFUFCNIEKH-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.50
Rot. Bonds6

About 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide

4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 11547471) has the molecular formula C21H21Cl2FN6O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID11547471
Molecular FormulaC21H21Cl2FN6O2
Molecular Weight479.34 g/mol
Exact Mass478.11
IUPAC Name4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide
SMILESCC(Oc1cc(-c2cnn(C3CNC(C(N)=O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN6O2/c1-10(18-14(22)2-3-15(24)19(18)23)32-17-4-11(6-28-20(17)25)12-7-29-30(9-12)13-5-16(21(26)31)27-8-13/h2-4,6-7,9-10,13,16,27H,5,8H2,1H3,(H2,25,28)(H2,26,31)
InChIKeyXROAFFUFCNIEKH-UHFFFAOYSA-N
XLogP3.50
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide (CID 11547471) is 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide is CC(Oc1cc(-c2cnn(C3CNC(C(N)=O)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is XROAFFUFCNIEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O2/c1-10(18-14(22)2-3-15(24)19(18)23)32-17-4-11(6-28-20(17)25)12-7-29-30(9-12)13-5-16(21(26)31)27-8-13/h2-4,6-7,9-10,13,16,27H,5,8H2,1H3,(H2,25,28)(H2,26,31).
What are the key properties of 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide?
4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 479.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11547471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).