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

C22H23N5O3S — CID 146546264

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1
InChIInChI=1S/C22H23N5O3S/c1-12(14-4-5-14)27-11-17-8-16(10-19(31(3,29)30)20(17)22(27)28)15-6-7-23-18(9-15)21-24-13(2)25-26-21/h6-10,12,14H,4-5,11H2,1-3H3,(H,24,25,26)/t12-/m0/s1
InChIKeyFZMFCHMHOZJWDA-LBPRGKRZSA-N
MW437.53 g/mol
LogP3.00
Rot. Bonds5

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

2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one (PubChem CID 146546264) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one
PubChem CID146546264
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1
InChIInChI=1S/C22H23N5O3S/c1-12(14-4-5-14)27-11-17-8-16(10-19(31(3,29)30)20(17)22(27)28)15-6-7-23-18(9-15)21-24-13(2)25-26-21/h6-10,12,14H,4-5,11H2,1-3H3,(H,24,25,26)/t12-/m0/s1
InChIKeyFZMFCHMHOZJWDA-LBPRGKRZSA-N
XLogP3.00
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 166627655
CID 166627655
CID 166632202
CID 166632202
CID 155383508
CID 155383508
CID 155383829
CID 155383829
CID 155383842
CID 155383842
CID 155383904
CID 155383904
CID 155384020
CID 155384020
CID 162658943
CID 162658943
CID 168277245
CID 168277245
CID 146544891
CID 146544891
CID 146546201
CID 146546201
CID 165414701
CID 165414701

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one (CID 146546264) is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one is Cc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one?
The InChIKey is FZMFCHMHOZJWDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12(14-4-5-14)27-11-17-8-16(10-19(31(3,29)30)20(17)22(27)28)15-6-7-23-18(9-15)21-24-13(2)25-26-21/h6-10,12,14H,4-5,11H2,1-3H3,(H,24,25,26)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one has a molecular weight of 437.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 146546264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).