5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

C27H28Cl2N4O — CID 170523228

IUPAC5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCC(C)(c1ccc(-c2ccc(N3CCC(N)C3)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H28Cl2N4O/c1-27(2,22-13-20(15-30)26(24(29)14-22)34-12-10-28)21-6-3-18(4-7-21)19-5-8-25(32-16-19)33-11-9-23(31)17-33/h3-8,13-14,16,23H,9-12,17,31H2,1-2H3
InChIKeyGUOCFOBLPDRTFH-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.75
Rot. Bonds7

About 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile

5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (PubChem CID 170523228) has the molecular formula C27H28Cl2N4O and a molecular weight of 495.45 g/mol. Its IUPAC name is 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
PubChem CID170523228
Molecular FormulaC27H28Cl2N4O
Molecular Weight495.45 g/mol
Exact Mass494.16
IUPAC Name5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
SMILESCC(C)(c1ccc(-c2ccc(N3CCC(N)C3)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H28Cl2N4O/c1-27(2,22-13-20(15-30)26(24(29)14-22)34-12-10-28)21-6-3-18(4-7-21)19-5-8-25(32-16-19)33-11-9-23(31)17-33/h3-8,13-14,16,23H,9-12,17,31H2,1-2H3
InChIKeyGUOCFOBLPDRTFH-UHFFFAOYSA-N
XLogP5.75
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
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3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-oxo-1H-quinoxalin-6-yl)phenyl]propan-2-yl]benzonitrile
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CID 166091024
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CID 166044658
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile
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5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
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3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
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5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The IUPAC name of 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile (CID 170523228) is 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is CC(C)(c1ccc(-c2ccc(N3CCC(N)C3)nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
The InChIKey is GUOCFOBLPDRTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O/c1-27(2,22-13-20(15-30)26(24(29)14-22)34-12-10-28)21-6-3-18(4-7-21)19-5-8-25(32-16-19)33-11-9-23(31)17-33/h3-8,13-14,16,23H,9-12,17,31H2,1-2H3.
What are the key properties of 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile?
5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile has a molecular weight of 495.45 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 170523228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).