(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

C29H34F2N4O3 — CID 134420619

IUPAC(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3F)cc2C#N)CC1
InChIInChI=1S/C29H34F2N4O3/c1-29(2,31)18-34-12-9-19(10-13-34)17-38-26-8-6-20(14-22(26)16-32)23-7-5-21(15-24(23)30)28(37)35-11-3-4-25(35)27(33)36/h5-8,14-15,19,25H,3-4,9-13,17-18H2,1-2H3,(H2,33,36)/t25-/m0/s1
InChIKeyRVHYQQFTPSKQGQ-VWLOTQADSA-N
MW524.61 g/mol
LogP4.29
Rot. Bonds8

About (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 134420619) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID134420619
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3F)cc2C#N)CC1
InChIInChI=1S/C29H34F2N4O3/c1-29(2,31)18-34-12-9-19(10-13-34)17-38-26-8-6-20(14-22(26)16-32)23-7-5-21(15-24(23)30)28(37)35-11-3-4-25(35)27(33)36/h5-8,14-15,19,25H,3-4,9-13,17-18H2,1-2H3,(H2,33,36)/t25-/m0/s1
InChIKeyRVHYQQFTPSKQGQ-VWLOTQADSA-N
XLogP4.29
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-fluoro-4-[(3R)-3-hydroxypiperidine-1-carbonyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90017907
methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90032957
1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123345486
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
(2S)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-fluorocyclohexa-2,4-diene-1-carbonyl]pyrrolidine-2-carboxamide
CID 118126029
(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 129119681
5-[2-fluoro-4-[(R)-hydroxy-[(3S)-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 134420806
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 123904956

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 134420619) is (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3F)cc2C#N)CC1.
What is the InChIKey of (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is RVHYQQFTPSKQGQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-29(2,31)18-34-12-9-19(10-13-34)17-38-26-8-6-20(14-22(26)16-32)23-7-5-21(15-24(23)30)28(37)35-11-3-4-25(35)27(33)36/h5-8,14-15,19,25H,3-4,9-13,17-18H2,1-2H3,(H2,33,36)/t25-/m0/s1.
What are the key properties of (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134420619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).