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

C28H32N6O4S — CID 146546212

IUPAC2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)nc1C(=O)NC1CN(C)C1
InChIInChI=1S/C28H32N6O4S/c1-15-25(27(35)31-21-13-33(3)14-21)32-26(30-15)22-10-18(7-8-29-22)19-9-20-12-34(16(2)17-5-6-17)28(36)24(20)23(11-19)39(4,37)38/h7-11,16-17,21H,5-6,12-14H2,1-4H3,(H,30,32)(H,31,35)/t16-/m0/s1
InChIKeyBMYAIPIMKOICLO-INIZCTEOSA-N
MW548.67 g/mol
LogP2.65
Rot. Bonds7

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

2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide (PubChem CID 146546212) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide
PubChem CID146546212
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)nc1C(=O)NC1CN(C)C1
InChIInChI=1S/C28H32N6O4S/c1-15-25(27(35)31-21-13-33(3)14-21)32-26(30-15)22-10-18(7-8-29-22)19-9-20-12-34(16(2)17-5-6-17)28(36)24(20)23(11-19)39(4,37)38/h7-11,16-17,21H,5-6,12-14H2,1-4H3,(H,30,32)(H,31,35)/t16-/m0/s1
InChIKeyBMYAIPIMKOICLO-INIZCTEOSA-N
XLogP2.65
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide?
The IUPAC name of 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide (CID 146546212) is 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide is Cc1[nH]c(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)nc1C(=O)NC1CN(C)C1.
What is the InChIKey of 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide?
The InChIKey is BMYAIPIMKOICLO-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-15-25(27(35)31-21-13-33(3)14-21)32-26(30-15)22-10-18(7-8-29-22)19-9-20-12-34(16(2)17-5-6-17)28(36)24(20)23(11-19)39(4,37)38/h7-11,16-17,21H,5-6,12-14H2,1-4H3,(H,30,32)(H,31,35)/t16-/m0/s1.
What are the key properties of 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide?
2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]-2-pyridinyl]-5-methyl-N-(1-methylazetidin-3-yl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 146546212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).