(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide

C29H34F2N4O3 — CID 90018385

IUPAC(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)NC(=O)[C@@H]3CCCN3)c(C#N)c2)CC1
InChIInChI=1S/C29H34F2N4O3/c1-29(2,31)18-35-13-10-19(11-14-35)17-38-21-8-9-22(20(15-21)16-32)23-5-3-6-24(30)26(23)28(37)34-27(36)25-7-4-12-33-25/h3,5-6,8-9,15,19,25,33H,4,7,10-14,17-18H2,1-2H3,(H,34,36,37)/t25-/m0/s1
InChIKeyBSEQHECGIRDAKP-VWLOTQADSA-N
MW524.61 g/mol
LogP4.21
Rot. Bonds8

About (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018385) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID90018385
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)NC(=O)[C@@H]3CCCN3)c(C#N)c2)CC1
InChIInChI=1S/C29H34F2N4O3/c1-29(2,31)18-35-13-10-19(11-14-35)17-38-21-8-9-22(20(15-21)16-32)23-5-3-6-24(30)26(23)28(37)34-27(36)25-7-4-12-33-25/h3,5-6,8-9,15,19,25,33H,4,7,10-14,17-18H2,1-2H3,(H,34,36,37)/t25-/m0/s1
InChIKeyBSEQHECGIRDAKP-VWLOTQADSA-N
XLogP4.21
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017268
N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 90018160
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 90017649
(2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018487
(2S,4R)-N-[2-fluoro-6-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109790
(2R,4R)-N-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
CID 118109809
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide
CID 90018430
5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile
CID 146228900
methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118109699
(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 118109829

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 90018385) is (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)NC(=O)[C@@H]3CCCN3)c(C#N)c2)CC1.
What is the InChIKey of (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is BSEQHECGIRDAKP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-29(2,31)18-35-13-10-19(11-14-35)17-38-21-8-9-22(20(15-21)16-32)23-5-3-6-24(30)26(23)28(37)34-27(36)25-7-4-12-33-25/h3,5-6,8-9,15,19,25,33H,4,7,10-14,17-18H2,1-2H3,(H,34,36,37)/t25-/m0/s1.
What are the key properties of (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).