2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one

C27H27F2N5O4S — CID 146546201

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1[nH]c(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)nc1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C27H27F2N5O4S/c1-14-23(26(36)33-12-27(28,29)13-33)32-24(31-14)20-9-17(6-7-30-20)18-8-19-11-34(15(2)16-4-5-16)25(35)22(19)21(10-18)39(3,37)38/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,31,32)/t15-/m0/s1
InChIKeyNZBQDAFJOXWQTM-HNNXBMFYSA-N
MW555.61 g/mol
LogP3.70
Rot. Bonds6

About 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546201) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146546201
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1[nH]c(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)nc1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C27H27F2N5O4S/c1-14-23(26(36)33-12-27(28,29)13-33)32-24(31-14)20-9-17(6-7-30-20)18-8-19-11-34(15(2)16-4-5-16)25(35)22(19)21(10-18)39(3,37)38/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,31,32)/t15-/m0/s1
InChIKeyNZBQDAFJOXWQTM-HNNXBMFYSA-N
XLogP3.70
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146546201) is 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one is Cc1[nH]c(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)nc1C(=O)N1CC(F)(F)C1.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is NZBQDAFJOXWQTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-14-23(26(36)33-12-27(28,29)13-33)32-24(31-14)20-9-17(6-7-30-20)18-8-19-11-34(15(2)16-4-5-16)25(35)22(19)21(10-18)39(3,37)38/h6-10,15-16H,4-5,11-13H2,1-3H3,(H,31,32)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 555.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[2-[4-(3,3-difluoroazetidine-1-carbonyl)-5-methyl-1H-imidazol-2-yl]-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).