2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile

C24H24F2N4O — CID 68585123

IUPAC2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2cccc(F)c2F)c(N2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C24H24F2N4O/c1-13-17(11-27)21-23(31-24(28-21)14-7-8-14)22(30-10-9-15(12-30)29(2)3)19(13)16-5-4-6-18(25)20(16)26/h4-6,14-15H,7-10,12H2,1-3H3/t15-/m0/s1
InChIKeyNOEAKUIVPXQMJI-HNNXBMFYSA-N
MW422.48 g/mol
LogP4.97
Rot. Bonds4

About 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile

2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68585123) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68585123
Molecular FormulaC24H24F2N4O
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCc1c(-c2cccc(F)c2F)c(N2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N
InChIInChI=1S/C24H24F2N4O/c1-13-17(11-27)21-23(31-24(28-21)14-7-8-14)22(30-10-9-15(12-30)29(2)3)19(13)16-5-4-6-18(25)20(16)26/h4-6,14-15H,7-10,12H2,1-3H3/t15-/m0/s1
InChIKeyNOEAKUIVPXQMJI-HNNXBMFYSA-N
XLogP4.97
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-ethyl-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68584869
2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-6-(3-hydroxyphenyl)-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68999509
4-cyano-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-methoxy-N,5-dimethyl-6-phenyl-1,3-benzoxazole-2-carboxamide
CID 86630843
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 69195008
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(furan-2-ylmethyl)-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584980
2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584988
2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584553
3-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]methylamino]propanoic acid
CID 90839350
cyclopentene;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584519
4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
CID 68587388

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68585123) is 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile is Cc1c(-c2cccc(F)c2F)c(N2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N.
What is the InChIKey of 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is NOEAKUIVPXQMJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F2N4O/c1-13-17(11-27)21-23(31-24(28-21)14-7-8-14)22(30-10-9-15(12-30)29(2)3)19(13)16-5-4-6-18(25)20(16)26/h4-6,14-15H,7-10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile?
2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 422.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68585123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).