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

C38H42ClFN4O2 — CID 134165113

IUPAC5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCCN(CC)CCCC(C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C38H42ClFN4O2/c1-4-44(5-2)17-9-10-26(3)43-24-29-19-34(39)38(20-37(29)45-25-28-18-27(21-41)22-42-23-28)46-36-16-15-31-30(12-8-13-33(31)36)32-11-6-7-14-35(32)40/h6-8,11-14,18-20,22-23,26,36,43H,4-5,9-10,15-17,24-25H2,1-3H3/t26?,36-/m0/s1
InChIKeySRNCVCWBWLYQDZ-CXRNNAKRSA-N
MW641.23 g/mol
LogP8.66
Rot. Bonds15

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

5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165113) has the molecular formula C38H42ClFN4O2 and a molecular weight of 641.23 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID134165113
Molecular FormulaC38H42ClFN4O2
Molecular Weight641.23 g/mol
Exact Mass640.30
IUPAC Name5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCCN(CC)CCCC(C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C38H42ClFN4O2/c1-4-44(5-2)17-9-10-26(3)43-24-29-19-34(39)38(20-37(29)45-25-28-18-27(21-41)22-42-23-28)46-36-16-15-31-30(12-8-13-33(31)36)32-11-6-7-14-35(32)40/h6-8,11-14,18-20,22-23,26,36,43H,4-5,9-10,15-17,24-25H2,1-3H3/t26?,36-/m0/s1
InChIKeySRNCVCWBWLYQDZ-CXRNNAKRSA-N
XLogP8.66
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.23
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165113) is 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is CCN(CC)CCCC(C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is SRNCVCWBWLYQDZ-CXRNNAKRSA-N. The full InChI is InChI=1S/C38H42ClFN4O2/c1-4-44(5-2)17-9-10-26(3)43-24-29-19-34(39)38(20-37(29)45-25-28-18-27(21-41)22-42-23-28)46-36-16-15-31-30(12-8-13-33(31)36)32-11-6-7-14-35(32)40/h6-8,11-14,18-20,22-23,26,36,43H,4-5,9-10,15-17,24-25H2,1-3H3/t26?,36-/m0/s1.
What are the key properties of 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 641.23 g/mol, XLogP of 8.66, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).