[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H31Cl2FN4O2 — CID 54576603

IUPAC[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H31Cl2FN4O2/c1-18(26-23(30)10-11-24(32)27(26)31)38-25-15-21(16-34-28(25)33)19-6-8-20(9-7-19)29(37)36-14-4-5-22(36)17-35-12-2-3-13-35/h6-11,15-16,18,22H,2-5,12-14,17H2,1H3,(H2,33,34)/t18?,22-/m1/s1
InChIKeyGFGWSTWJMPPEJB-LMNIDFBRSA-N
MW557.50 g/mol
LogP6.62
Rot. Bonds7

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 54576603) has the molecular formula C29H31Cl2FN4O2 and a molecular weight of 557.50 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID54576603
Molecular FormulaC29H31Cl2FN4O2
Molecular Weight557.50 g/mol
Exact Mass556.18
IUPAC Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H31Cl2FN4O2/c1-18(26-23(30)10-11-24(32)27(26)31)38-25-15-21(16-34-28(25)33)19-6-8-20(9-7-19)29(37)36-14-4-5-22(36)17-35-12-2-3-13-35/h6-11,15-16,18,22H,2-5,12-14,17H2,1H3,(H2,33,34)/t18?,22-/m1/s1
InChIKeyGFGWSTWJMPPEJB-LMNIDFBRSA-N
XLogP6.62
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 54576603) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GFGWSTWJMPPEJB-LMNIDFBRSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O2/c1-18(26-23(30)10-11-24(32)27(26)31)38-25-15-21(16-34-28(25)33)19-6-8-20(9-7-19)29(37)36-14-4-5-22(36)17-35-12-2-3-13-35/h6-11,15-16,18,22H,2-5,12-14,17H2,1H3,(H2,33,34)/t18?,22-/m1/s1.
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 557.50 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 54576603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).