5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

C23H24Cl2FN5O — CID 71722447

IUPAC5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3CC4CNCC4C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5O/c1-12(21-18(24)2-3-19(26)22(21)25)32-20-6-15(9-29-23(20)27)16-10-30-31(11-16)17-4-13-7-28-8-14(13)5-17/h2-3,6,9-14,17,28H,4-5,7-8H2,1H3,(H2,27,29)/t12-,13?,14?,17?/m1/s1
InChIKeyBEWBVQCBEVDQOR-VZHDMLGISA-N
MW476.38 g/mol
LogP5.28
Rot. Bonds5

About 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (PubChem CID 71722447) has the molecular formula C23H24Cl2FN5O and a molecular weight of 476.38 g/mol. Its IUPAC name is 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
PubChem CID71722447
Molecular FormulaC23H24Cl2FN5O
Molecular Weight476.38 g/mol
Exact Mass475.13
IUPAC Name5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
SMILESC[C@@H](Oc1cc(-c2cnn(C3CC4CNCC4C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H24Cl2FN5O/c1-12(21-18(24)2-3-19(26)22(21)25)32-20-6-15(9-29-23(20)27)16-10-30-31(11-16)17-4-13-7-28-8-14(13)5-17/h2-3,6,9-14,17,28H,4-5,7-8H2,1H3,(H2,27,29)/t12-,13?,14?,17?/m1/s1
InChIKeyBEWBVQCBEVDQOR-VZHDMLGISA-N
XLogP5.28
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The IUPAC name of 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine (CID 71722447) is 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine.
What is the SMILES notation for 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The canonical SMILES for 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is C[C@@H](Oc1cc(-c2cnn(C3CC4CNCC4C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
The InChIKey is BEWBVQCBEVDQOR-VZHDMLGISA-N. The full InChI is InChI=1S/C23H24Cl2FN5O/c1-12(21-18(24)2-3-19(26)22(21)25)32-20-6-15(9-29-23(20)27)16-10-30-31(11-16)17-4-13-7-28-8-14(13)5-17/h2-3,6,9-14,17,28H,4-5,7-8H2,1H3,(H2,27,29)/t12-,13?,14?,17?/m1/s1.
What are the key properties of 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine?
5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine has a molecular weight of 476.38 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 71722447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).