(1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine

C28H31F2N5O — CID 155042048

IUPAC(1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine
SMILESN[C@H]1CC=C(c2nc3c(N4CCCCC4)ccnc3n2-c2ccc(OC3CCCC3)cc2F)C=C1F
InChIInChI=1S/C28H31F2N5O/c29-21-16-18(8-10-23(21)31)27-33-26-25(34-14-4-1-5-15-34)12-13-32-28(26)35(27)24-11-9-20(17-22(24)30)36-19-6-2-3-7-19/h8-9,11-13,16-17,19,23H,1-7,10,14-15,31H2/t23-/m0/s1
InChIKeyPQJIOVQITNBHLU-QHCPKHFHSA-N
MW491.59 g/mol
LogP5.84
Rot. Bonds5

About (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine

(1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 155042048) has the molecular formula C28H31F2N5O and a molecular weight of 491.59 g/mol. Its IUPAC name is (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine
PubChem CID155042048
Molecular FormulaC28H31F2N5O
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine
SMILESN[C@H]1CC=C(c2nc3c(N4CCCCC4)ccnc3n2-c2ccc(OC3CCCC3)cc2F)C=C1F
InChIInChI=1S/C28H31F2N5O/c29-21-16-18(8-10-23(21)31)27-33-26-25(34-14-4-1-5-15-34)12-13-32-28(26)35(27)24-11-9-20(17-22(24)30)36-19-6-2-3-7-19/h8-9,11-13,16-17,19,23H,1-7,10,14-15,31H2/t23-/m0/s1
InChIKeyPQJIOVQITNBHLU-QHCPKHFHSA-N
XLogP5.84
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine (CID 155042048) is (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine is N[C@H]1CC=C(c2nc3c(N4CCCCC4)ccnc3n2-c2ccc(OC3CCCC3)cc2F)C=C1F.
What is the InChIKey of (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is PQJIOVQITNBHLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31F2N5O/c29-21-16-18(8-10-23(21)31)27-33-26-25(34-14-4-1-5-15-34)12-13-32-28(26)35(27)24-11-9-20(17-22(24)30)36-19-6-2-3-7-19/h8-9,11-13,16-17,19,23H,1-7,10,14-15,31H2/t23-/m0/s1.
What are the key properties of (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine?
(1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 491.59 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 155042048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).