N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide

C28H33N5O4S — CID 146546207

IUPACN-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCCC(C)NC(=O)c1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]c1C
InChIInChI=1S/C28H33N5O4S/c1-6-15(2)30-27(34)25-16(3)31-26(32-25)22-12-19(9-10-29-22)20-11-21-14-33(17(4)18-7-8-18)28(35)24(21)23(13-20)38(5,36)37/h9-13,15,17-18H,6-8,14H2,1-5H3,(H,30,34)(H,31,32)/t15?,17-/m0/s1
InChIKeyLCNLYRJOFMXFAD-LWKPJOBUSA-N
MW535.67 g/mol
LogP4.13
Rot. Bonds8

About N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide

N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 146546207) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide
PubChem CID146546207
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC NameN-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCCC(C)NC(=O)c1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]c1C
InChIInChI=1S/C28H33N5O4S/c1-6-15(2)30-27(34)25-16(3)31-26(32-25)22-12-19(9-10-29-22)20-11-21-14-33(17(4)18-7-8-18)28(35)24(21)23(13-20)38(5,36)37/h9-13,15,17-18H,6-8,14H2,1-5H3,(H,30,34)(H,31,32)/t15?,17-/m0/s1
InChIKeyLCNLYRJOFMXFAD-LWKPJOBUSA-N
XLogP4.13
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide (CID 146546207) is N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide is CCC(C)NC(=O)c1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]c1C.
What is the InChIKey of N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is LCNLYRJOFMXFAD-LWKPJOBUSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-6-15(2)30-27(34)25-16(3)31-26(32-25)22-12-19(9-10-29-22)20-11-21-14-33(17(4)18-7-8-18)28(35)24(21)23(13-20)38(5,36)37/h9-13,15,17-18H,6-8,14H2,1-5H3,(H,30,34)(H,31,32)/t15?,17-/m0/s1.
What are the key properties of N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide?
N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 146546207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).