N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

C24H27ClN4O — CID 177267070

IUPACN-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)N1Cc2ccc(C(=O)N[C@@H]3C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C3)cc2C1
InChIInChI=1S/C24H27ClN4O/c1-15(2)28-12-19-5-4-17(9-20(19)13-28)24(30)27-21-8-16(3)29(14-21)22-7-6-18(11-26)23(25)10-22/h4-7,9-10,15-16,21H,8,12-14H2,1-3H3,(H,27,30)/t16-,21+/m0/s1
InChIKeyKGNPSRSPWWVAKQ-HRAATJIYSA-N
MW422.96 g/mol
LogP4.33
Rot. Bonds4

About N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 177267070) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
PubChem CID177267070
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC NameN-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)N1Cc2ccc(C(=O)N[C@@H]3C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C3)cc2C1
InChIInChI=1S/C24H27ClN4O/c1-15(2)28-12-19-5-4-17(9-20(19)13-28)24(30)27-21-8-16(3)29(14-21)22-7-6-18(11-26)23(25)10-22/h4-7,9-10,15-16,21H,8,12-14H2,1-3H3,(H,27,30)/t16-,21+/m0/s1
InChIKeyKGNPSRSPWWVAKQ-HRAATJIYSA-N
XLogP4.33
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
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N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide
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2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
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2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
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4-(2-acetylpiperidin-1-yl)-2-chlorobenzonitrile
CID 55256246
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
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5-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
CID 70960778
2-chloro-4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]benzonitrile
CID 59273008
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (CID 177267070) is N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is CC(C)N1Cc2ccc(C(=O)N[C@@H]3C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C3)cc2C1.
What is the InChIKey of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is KGNPSRSPWWVAKQ-HRAATJIYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-15(2)28-12-19-5-4-17(9-20(19)13-28)24(30)27-21-8-16(3)29(14-21)22-7-6-18(11-26)23(25)10-22/h4-7,9-10,15-16,21H,8,12-14H2,1-3H3,(H,27,30)/t16-,21+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 177267070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).