5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C37H32ClFN4O2 — CID 134165096

IUPAC5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC(Cc1ccccn1)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C37H32ClFN4O2/c1-24(15-28-7-4-5-14-42-28)43-22-27-17-33(38)37(18-36(27)44-23-26-16-25(19-40)20-41-21-26)45-35-13-12-30-29(9-6-10-32(30)35)31-8-2-3-11-34(31)39/h2-11,14,16-18,20-21,24,35,43H,12-13,15,22-23H2,1H3/t24?,35-/m0/s1
InChIKeyJAIIGUWVWZENSU-KMXYMDJGSA-N
MW619.14 g/mol
LogP8.17
Rot. Bonds11

About 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165096) has the molecular formula C37H32ClFN4O2 and a molecular weight of 619.14 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID134165096
Molecular FormulaC37H32ClFN4O2
Molecular Weight619.14 g/mol
Exact Mass618.22
IUPAC Name5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC(Cc1ccccn1)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C37H32ClFN4O2/c1-24(15-28-7-4-5-14-42-28)43-22-27-17-33(38)37(18-36(27)44-23-26-16-25(19-40)20-41-21-26)45-35-13-12-30-29(9-6-10-32(30)35)31-8-2-3-11-34(31)39/h2-11,14,16-18,20-21,24,35,43H,12-13,15,22-23H2,1H3/t24?,35-/m0/s1
InChIKeyJAIIGUWVWZENSU-KMXYMDJGSA-N
XLogP8.17
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165096) is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(Cc1ccccn1)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is JAIIGUWVWZENSU-KMXYMDJGSA-N. The full InChI is InChI=1S/C37H32ClFN4O2/c1-24(15-28-7-4-5-14-42-28)43-22-27-17-33(38)37(18-36(27)44-23-26-16-25(19-40)20-41-21-26)45-35-13-12-30-29(9-6-10-32(30)35)31-8-2-3-11-34(31)39/h2-11,14,16-18,20-21,24,35,43H,12-13,15,22-23H2,1H3/t24?,35-/m0/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 619.14 g/mol, XLogP of 8.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(1-pyridin-2-ylpropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).