6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C24H21ClFN5O2 — CID 143759010

IUPAC6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCc1ncc(C(=O)N2CC([C@H](C)Oc3ccc(C#N)cn3)[C@@H](c3ccc(F)c(Cl)c3)C2)cn1
InChIInChI=1S/C24H21ClFN5O2/c1-14(33-23-6-3-16(8-27)9-30-23)19-12-31(24(32)18-10-28-15(2)29-11-18)13-20(19)17-4-5-22(26)21(25)7-17/h3-7,9-11,14,19-20H,12-13H2,1-2H3/t14-,19?,20+/m0/s1
InChIKeyRJFCDUGJEYPARL-XLDGYAMZSA-N
MW465.92 g/mol
LogP4.17
Rot. Bonds5

About 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 143759010) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID143759010
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCc1ncc(C(=O)N2CC([C@H](C)Oc3ccc(C#N)cn3)[C@@H](c3ccc(F)c(Cl)c3)C2)cn1
InChIInChI=1S/C24H21ClFN5O2/c1-14(33-23-6-3-16(8-27)9-30-23)19-12-31(24(32)18-10-28-15(2)29-11-18)13-20(19)17-4-5-22(26)21(25)7-17/h3-7,9-11,14,19-20H,12-13H2,1-2H3/t14-,19?,20+/m0/s1
InChIKeyRJFCDUGJEYPARL-XLDGYAMZSA-N
XLogP4.17
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 67131399
6-[(1S)-1-[(4S)-4-(3,4-dichlorophenyl)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143758992
6-[1-[1-(azetidine-3-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999928
6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143907652
6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 25211569
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060
[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 67131512
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
6-[1-[4-(3,4-dichlorophenyl)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile;6-[1-[4-(3,4-dichlorophenyl)-1-(6-methylsulfonylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 87558525
[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone
CID 67131491

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 143759010) is 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is Cc1ncc(C(=O)N2CC([C@H](C)Oc3ccc(C#N)cn3)[C@@H](c3ccc(F)c(Cl)c3)C2)cn1.
What is the InChIKey of 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is RJFCDUGJEYPARL-XLDGYAMZSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-14(33-23-6-3-16(8-27)9-30-23)19-12-31(24(32)18-10-28-15(2)29-11-18)13-20(19)17-4-5-22(26)21(25)7-17/h3-7,9-11,14,19-20H,12-13H2,1-2H3/t14-,19?,20+/m0/s1.
What are the key properties of 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 465.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 143759010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).