[2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone

C22H27FN4O3 — CID 44592340

IUPAC[2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCc1cc(F)ccc1NCc1cc(C(=O)N2CCC(O)C2)cc(N2CCC(O)C2)n1
InChIInChI=1S/C22H27FN4O3/c1-14-8-16(23)2-3-20(14)24-11-17-9-15(22(30)27-7-5-19(29)13-27)10-21(25-17)26-6-4-18(28)12-26/h2-3,8-10,18-19,24,28-29H,4-7,11-13H2,1H3
InChIKeyFOSJNRHQEFRIMR-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.92
Rot. Bonds5

About [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone

[2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 44592340) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID44592340
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name[2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCc1cc(F)ccc1NCc1cc(C(=O)N2CCC(O)C2)cc(N2CCC(O)C2)n1
InChIInChI=1S/C22H27FN4O3/c1-14-8-16(23)2-3-20(14)24-11-17-9-15(22(30)27-7-5-19(29)13-27)10-21(25-17)26-6-4-18(28)12-26/h2-3,8-10,18-19,24,28-29H,4-7,11-13H2,1H3
InChIKeyFOSJNRHQEFRIMR-UHFFFAOYSA-N
XLogP1.92
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 44592340) is [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone is Cc1cc(F)ccc1NCc1cc(C(=O)N2CCC(O)C2)cc(N2CCC(O)C2)n1.
What is the InChIKey of [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is FOSJNRHQEFRIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-14-8-16(23)2-3-20(14)24-11-17-9-15(22(30)27-7-5-19(29)13-27)10-21(25-17)26-6-4-18(28)12-26/h2-3,8-10,18-19,24,28-29H,4-7,11-13H2,1H3.
What are the key properties of [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 414.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluoro-2-methylanilino)methyl]-6-(3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 44592340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).