5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C37H35ClFN3O4 — CID 158433498

IUPAC5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC(=O)[C@H](C)CC(=O)[C@H](C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C37H35ClFN3O4/c1-22(24(3)43)13-34(44)23(2)42-20-27-15-32(38)37(16-36(27)45-21-26-14-25(17-40)18-41-19-26)46-35-12-11-29-28(8-6-9-31(29)35)30-7-4-5-10-33(30)39/h4-10,14-16,18-19,22-23,35,42H,11-13,20-21H2,1-3H3/t22-,23+,35+/m1/s1
InChIKeyMPJBQFYFQBVDCD-ALRGGUNWSA-N
MW640.16 g/mol
LogP7.72
Rot. Bonds13

About 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 158433498) has the molecular formula C37H35ClFN3O4 and a molecular weight of 640.16 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID158433498
Molecular FormulaC37H35ClFN3O4
Molecular Weight640.16 g/mol
Exact Mass639.23
IUPAC Name5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC(=O)[C@H](C)CC(=O)[C@H](C)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C37H35ClFN3O4/c1-22(24(3)43)13-34(44)23(2)42-20-27-15-32(38)37(16-36(27)45-21-26-14-25(17-40)18-41-19-26)46-35-12-11-29-28(8-6-9-31(29)35)30-7-4-5-10-33(30)39/h4-10,14-16,18-19,22-23,35,42H,11-13,20-21H2,1-3H3/t22-,23+,35+/m1/s1
InChIKeyMPJBQFYFQBVDCD-ALRGGUNWSA-N
XLogP7.72
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R,3R)-2-hydroxypentan-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433495
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxypentan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159371683
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159066277
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
5-[[4-chloro-5-[[4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(oxan-4-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 145431330
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165008
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxyazetidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134165150
(3R)-3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]butanamide;(4R)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanoic acid;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,3S)-3-hydroxybutan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile;5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-3-methylbutan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158626136
5-[[4-chloro-5-[[(1S)-4-(3-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 161260644
methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate
CID 145431593

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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 158433498) is 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(=O)[C@H](C)CC(=O)[C@H](C)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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is MPJBQFYFQBVDCD-ALRGGUNWSA-N. The full InChI is InChI=1S/C37H35ClFN3O4/c1-22(24(3)43)13-34(44)23(2)42-20-27-15-32(38)37(16-36(27)45-21-26-14-25(17-40)18-41-19-26)46-35-12-11-29-28(8-6-9-31(29)35)30-7-4-5-10-33(30)39/h4-10,14-16,18-19,22-23,35,42H,11-13,20-21H2,1-3H3/t22-,23+,35+/m1/s1.
What are the key properties of 5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 640.16 g/mol, XLogP of 7.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158433498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).