4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one

C26H27ClFN5O — CID 172589181

IUPAC4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cccc(N3Cc4c(Cl)cc(CNCC5CC5)cc4C3=O)c2)CC(F)C1
InChIInChI=1S/C26H27ClFN5O/c1-32-15-30-31-25(32)26(10-19(28)11-26)18-3-2-4-20(9-18)33-14-22-21(24(33)34)7-17(8-23(22)27)13-29-12-16-5-6-16/h2-4,7-9,15-16,19,29H,5-6,10-14H2,1H3
InChIKeyRVMFYNCPMNPUPB-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.55
Rot. Bonds7

About 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one

4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one (PubChem CID 172589181) has the molecular formula C26H27ClFN5O and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one
PubChem CID172589181
Molecular FormulaC26H27ClFN5O
Molecular Weight479.99 g/mol
Exact Mass479.19
IUPAC Name4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cccc(N3Cc4c(Cl)cc(CNCC5CC5)cc4C3=O)c2)CC(F)C1
InChIInChI=1S/C26H27ClFN5O/c1-32-15-30-31-25(32)26(10-19(28)11-26)18-3-2-4-20(9-18)33-14-22-21(24(33)34)7-17(8-23(22)27)13-29-12-16-5-6-16/h2-4,7-9,15-16,19,29H,5-6,10-14H2,1H3
InChIKeyRVMFYNCPMNPUPB-UHFFFAOYSA-N
XLogP4.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one (CID 172589181) is 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one is Cn1cnnc1C1(c2cccc(N3Cc4c(Cl)cc(CNCC5CC5)cc4C3=O)c2)CC(F)C1.
What is the InChIKey of 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one?
The InChIKey is RVMFYNCPMNPUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O/c1-32-15-30-31-25(32)26(10-19(28)11-26)18-3-2-4-20(9-18)33-14-22-21(24(33)34)7-17(8-23(22)27)13-29-12-16-5-6-16/h2-4,7-9,15-16,19,29H,5-6,10-14H2,1H3.
What are the key properties of 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one?
4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one has a molecular weight of 479.99 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(cyclopropylmethylamino)methyl]-2-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 172589181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).